Molecule ID: 91657

IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride

Description: The molecule is a hydrochloride obtained by combining nimustine with one equivalent of hydrochloric acid. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an antineoplastic agent. It contains a nimustine(1+).

SMILES: Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1.Cl

SELFIES: [C][C][=N][C][=C][Branch1][#C][C][N][=C][Branch1][C][O][N][Branch1][Ring2][C][C][Cl][N][=O][C][=Branch1][C][=N][NH1][Ring1][P].[Cl]

InChI: InChI=1S/C9H13ClN6O2.ClH/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);1H

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: nan