Molecule ID: 39214

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

Description: The molecule 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+).

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

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]

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)

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 0.4