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Heterocyclic building blocks

Nimustine

Also known as Nimustina, Nimustinum, 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea

CAS 42471-28-3Formula C9H13ClN6O2Molar mass 272.70 g/molEC 255-838-1
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Nimustine chemical structure, C9H13ClN6O2, CAS 42471-28-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
42471-28-3
Formula
C9H13ClN6O2
Molar mass
272.70 g/mol
EC number
255-838-1
HS code
293359
Category
Heterocyclic building blocks

What is Nimustine?

Plain description, key identifiers and synonyms

Nimustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea
CAS number
42471-28-3 CAS number cross-checked
EC number
255-838-1
Molecular formula
C9H13ClN6O2
UNII
0S726V972K
InChIKey
VFEDRRNHLBGPNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
SMILES (canonical and isomeric)
CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O

Synonyms

  • Nimustina
  • Nimustinum
  • 1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea
  • 3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea
  • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea
  • Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitroso-
  • 1-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-(2-chloroethyl)-3-nitrosourea
  • N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(2-chloroethyl)-N-nitrosourea
  • Nimustin
  • 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea
  • Nimustine (INN)
  • 5-25-12-00136 (Beilstein Handbook Reference)
  • DivK1c_006974
  • Sdccgsbi-0050797.p004
  • N'-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea

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
272.70 g/molcalc.
Exact mass
272.0789 Dacalc.
LogP (octanol/water)
0.8calc.
Topological polar surface area
113.6 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
18calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.44calc.
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, c1cncnc1

c1cncnc1

1 ring, 6 atoms, the Pyrimidine ring system.

18,999 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.

Nimustine suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 4 suppliers
4 of 4 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

4 suppliers in 4 countries

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Nimustine price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Antineoplastic Agents

Roles

  • aetiopathogenetic role
  • alkylating agent
  • antineoplastic agent
  • genotoxin
  • mutagen
  • pharmaceutical

Pharmacology

Nimustine is a nitrosourea with antineoplastic activity. Nimustine alkylates and crosslinks DNA, thereby causing DNA fragmentation, inhibition of protein synthesis, and cell death. (NCI05)

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 Nimustine 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 Nimustine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Nimustine?

Nimustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group.

What is the CAS number of Nimustine?

The CAS registry number of Nimustine is 42471-28-3.

What is the molecular formula and weight of Nimustine?

The molecular formula of Nimustine is C9H13ClN6O2 and its molar mass is 272.70 g/mol.

What is Nimustine used for?

Known uses and roles of Nimustine include building blocks in research and laboratory, screening compounds in research and laboratory, aetiopathogenetic role, alkylating agent, antineoplastic agent and 4 more.

Is Nimustine hazardous?

No GHS hazard classification for Nimustine 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 Nimustine?

Nimustine 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 Nimustine?

CompoundList lists 4 suppliers of Nimustine in Canada, China, Hong Kong and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Nimustine?

Suppliers quote Nimustine 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

Practical guides that help when you source, ship or handle Nimustine

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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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