Molecular Identity
Nimustine
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea
PubChem CID: 39214
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+).
2D Structure
Properties
C9H13ClN6O2
Molecular Formula
272.69
Molecular Weight
g/mol
272.0789
Exact Mass
Da
0.4
XLogP
Drug-like (Lipinski: < 5)
114
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
292
Complexity
SMILES
Canonical SMILES
SMILES: CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=OIsomeric SMILES
SMILES: CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=OSynonyms(20)
NIMUSTINE42471-28-3NimustinaNimustinumDTXSID0045179NSC-7586750S726V972K1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosoureaDTXCID8025179CHEBI:752703-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosoureaUrea, 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-nitrosoureaRefChem:165955
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Nimustine
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