Agn-PC-0kcsbb
Also known as Ethyl (2E)-2-[(2-methoxybenzoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate, Ethyl 2-[(2-methoxybenzoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
Key facts
What buyers check first
- CAS number
- 6233-87-0
- Formula
- C26H26N4O6
- Molar mass
- 490.52 g/mol
- HS code
- 293359
- Category
- Screening compounds
What is Agn-PC-0kcsbb?
Plain description, key identifiers and synonyms
Agn-PC-0kcsbb is a chemical substance with the molecular formula C26H26N4O6 and a molar mass of 490.52 g/mol. Its CAS registry number is 6233-87-0. The IUPAC name is ethyl 6-(2-methoxybenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- ethyl 6-(2-methoxybenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
- CAS number
- 6233-87-0 CAS number cross-checked
- Molecular formula
- C26H26N4O6
- InChIKey
- ZBAHYWSPYIXIDL-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H26N4O6/c1-4-36-26(33)19-16-18-22(27-21-12-7-8-13-29(21)25(18)32)30(14-9-15-34-2)23(19)28-24(31)17-10-5-6-11-20(17)35-3/h5-8,10-13,16H,4,9,14-15H2,1-3H3
- SMILES (canonical and isomeric)
- CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=NC(=O)C4=CC=CC=C4OC)CCCOC
Synonyms
- Ethyl (2E)-2-[(2-methoxybenzoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
- Ethyl 2-[(2-methoxybenzoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 490.52 g/molcalc.Computed value |
|---|---|
| Exact mass | 490.1852 Dacalc.Computed value |
| LogP (octanol/water) | 2.61calc.Computed value |
| Topological polar surface area | 113.5 Ųcalc.Computed value |
| Hydrogen bond donors | 0calc.Computed value |
| Hydrogen bond acceptors | 7calc.Computed value |
| Rotatable bonds | 8calc.Computed value |
| Heavy atoms | 36calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.27calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, O=C(N=c1ccc2c(=O)n3ccccc3nc2[nH]1)c1ccccc1](/scaffold/IDSBENAKQHLYLR-UHFFFAOYSA-N/structure.svg)
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Agn-PC-0kcsbb suppliers
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Agn-PC-0kcsbb price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Agn-PC-0kcsbb is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Agn-PC-0kcsbb is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![(Z)-Ethyl 2-((2-chlorobenzoyl)imino)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C25H23ClN4O5, CAS 534578-92-2](/s/WISKJEVTAZESNR-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 1-benzyl-2-((2-methoxybenzoyl)imino)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C29H24N4O5, CAS 534581-36-7](/s/VEWAJXZQIMODJC-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((3-chlorobenzoyl)imino)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C25H23ClN4O5, CAS 443097-08-3](/s/MJEDJAHPOJAWOB-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 1-(3-methoxypropyl)-2-((2-methyl-3-nitrobenzoyl)imino)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C26H25N5O7, CAS 534578-78-4](/s/BEJDOYHHMDODOQ-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((2-chlorobenzoyl)imino)-1-(2-methoxyethyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C24H21ClN4O5, CAS 534578-26-2](/s/WRANTWZVXBPXMY-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((5-bromo-2-chlorobenzoyl)imino)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C25H22BrClN4O5, CAS 534578-97-7](/s/ZXWDRAJXTQVSFI-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 1-(3-methoxypropyl)-5-oxo-2-((thiophene-2-carbonyl)imino)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C23H22N4O5S, CAS 443097-06-1](/s/DPBOWSPDUAFUOG-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((furan-2-carbonyl)imino)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C23H22N4O6, CAS 534578-89-7](/s/PXOJCCQQLZSNAC-UHFFFAOYSA-N.svg)
![(E)-Ethyl 2-((benzofuran-2-carbonyl)imino)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C27H24N4O6, CAS 685860-14-4](/s/JSDIXKNJFMKDPK-UHFFFAOYSA-N.svg)
![Ethyl 1-(3-ethoxypropyl)-2-[(2-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate chemical structure, C27H28N4O5, CAS 847039-25-2](/s/FPJZMNMDNXQCHH-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![N-(2-Furylmethyl)-4-[1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]butanamide chemical structure, C26H26N4O6, CAS 899932-59-3](/s/VKHVCDMOXQOSBF-UHFFFAOYSA-N.svg)
![1-(Furan-2-ylmethyl)-3-[4-[4-(furan-2-ylmethylcarbamoylamino)-2-methoxyphenyl]-3-methoxyphenyl]urea chemical structure, C26H26N4O6, CAS 6298-30-2](/s/GIFPLDMVYOENAC-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((3,5-dimethoxybenzoyl)imino)-1-isopropyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C26H26N4O6, CAS 534567-13-0](/s/DRUDEJBADSRKLO-UHFFFAOYSA-N.svg)
![5,10-Bis(4-methoxyphenyl)-2,7-dimethyltetrahydropyrrolo[3,4-c]pyrrolo[3',4':4,5]pyrazolo[1,2-a]pyrazole-1,3,6,8(2H,3aH,5H,7H)-tetrone chemical structure, C26H26N4O6, CAS 1005069-27-1](/s/MAUSLCIJLGNLSL-UHFFFAOYSA-N.svg)
![Ethyl 2-[(3-methoxybenzoyl)imino]-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate chemical structure, C26H26N4O6, CAS 850229-84-4](/s/YMHUVQSGFWURKQ-UHFFFAOYSA-N.svg)
![(Z)-Ethyl 2-((4-methoxybenzoyl)imino)-1-(2-methoxyethyl)-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate chemical structure, C26H26N4O6, CAS 844823-82-1](/s/ABBDYRHOPLETRL-UHFFFAOYSA-N.svg)
![3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-nitrophenyl)-4-{[4-(propan-2-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one chemical structure, C26H26N4O6, CAS 385392-73-4](/s/LPZAIGPDMXIYAZ-ZNTNEXAZSA-N.svg)
![3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(3-nitrophenyl)-4-{[4-(propan-2-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one chemical structure, C26H26N4O6, CAS 384352-64-1](/s/XQCNMPABUMXXTN-ZNTNEXAZSA-N.svg)
![N-(2,5-Diethoxyphenyl)-2-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1,2-dihydropyridin-1-yl}acetamide chemical structure, C26H26N4O6, CAS 1113105-28-4](/s/VHXWZKXQZJAQPR-UHFFFAOYSA-N.svg)
![3,4,5-Triethoxy-N-(3-{[2-(1,2,4-oxadiazol-3-yl)pyridin-4-yl]oxy}phenyl)benzamide chemical structure, C26H26N4O6, CAS 943631-80-9](/s/RGVJHCVKWALNQM-UHFFFAOYSA-N.svg)
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