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Screening compounds

Bjd4RR2qte

Also known as Rilpivirine metabolite 33, 2-Hydroxymethyl Rilpivirine, 4-((4-(4-((E)-2-Cyanovinyl)-2-(hydroxymethyl)-6-methyl-anilino)pyrimidin-2-yl)amino)benzonitrile

CAS 1798429-64-7Formula C22H18N6OMolar mass 382.43 g/mol
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Bjd4RR2qte chemical structure, C22H18N6O, CAS 1798429-64-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1798429-64-7
Formula
C22H18N6O
Molar mass
382.43 g/mol
HS code
293359
Category
Screening compounds

What is Bjd4RR2qte?

Plain description, key identifiers and synonyms

Bjd4RR2qte is a chemical substance with the molecular formula C22H18N6O and a molar mass of 382.43 g/mol. Its CAS registry number is 1798429-64-7. The IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-(hydroxymethyl)-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[[4-[4-[(E)-2-cyanoethenyl]-2-(hydroxymethyl)-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
CAS number
1798429-64-7
Molecular formula
C22H18N6O
UNII
BJD4RR2QTE
InChIKey
KRXOLCAKDTZFHM-NSCUHMNNSA-N
InChI
InChI=1S/C22H18N6O/c1-15-11-17(3-2-9-23)12-18(14-29)21(15)27-20-8-10-25-22(28-20)26-19-6-4-16(13-24)5-7-19/h2-8,10-12,29H,14H2,1H3,(H2,25,26,27,28)/b3-2+
Canonical SMILES
Cc1cc(C=CC#N)cc(CO)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
Isomeric SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)CO)/C=C/C#N

Synonyms

  • Rilpivirine metabolite 33
  • 2-Hydroxymethyl Rilpivirine
  • 4-((4-(4-((E)-2-Cyanovinyl)-2-(hydroxymethyl)-6-methyl-anilino)pyrimidin-2-yl)amino)benzonitrile
  • Benzonitrile, 4-((4-((4-(2-cyanoethenyl)-2-(hydroxymethyl)-6-methylphenyl)amino)-2-pyrimidinyl)amino)-
  • 4-[[4-[4-[(E)-2-cyanoethenyl]-2-(hydroxymethyl)-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile
  • 4-((4-((4-(2-Cyanovinyl)-2-(hydroxymethyl)-6-methylphenyl)amino)pyrimidin-2-yl)amino)benzonitrile

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
382.43 g/molcalc.
Exact mass
382.1542 Dacalc.
LogP (octanol/water)
4.17calc.
Topological polar surface area
117.7 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
6calc.
Heavy atoms
29calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.09calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

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, c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1

c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1

3 rings, 20 atoms, the 2-N,4-N-diphenylpyrimidine-2,4-diamine ring system.

148 other chemicals share this scaffold

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.

Bjd4RR2qte suppliers

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Bjd4RR2qte price

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Uses and applications

What the substance is used for, by industry and function

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 Bjd4RR2qte is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Bjd4RR2qte is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Bjd4RR2qte, based on the data on this page

What is Bjd4RR2qte?

Bjd4RR2qte is a chemical substance with the molecular formula C22H18N6O and a molar mass of 382.43 g/mol. Its CAS registry number is 1798429-64-7. The IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2-(hydroxymethyl)-6-methylanilino]pyrimidin-2-yl]amino]benzonitrile.

What is the CAS number of Bjd4RR2qte?

The CAS registry number of Bjd4RR2qte is 1798429-64-7.

What is the molecular formula and weight of Bjd4RR2qte?

The molecular formula of Bjd4RR2qte is C22H18N6O and its molar mass is 382.43 g/mol.

What is Bjd4RR2qte used for?

Known uses and roles of Bjd4RR2qte include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Bjd4RR2qte hazardous?

No GHS hazard classification for Bjd4RR2qte is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Bjd4RR2qte?

Bjd4RR2qte is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Bjd4RR2qte?

Post a free request on CompoundList and suppliers of Bjd4RR2qte will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Bjd4RR2qte?

Suppliers quote Bjd4RR2qte on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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