Molecule ID: 6323266

IUPAC Name: 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione

Description: The molecule is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).

SMILES: N=C1CCCN1Cc1nc(O)nc(O)c1Cl

SELFIES: [N][=C][C][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][Cl]

InChI: InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)

Molecular Properties:
- Polar Surface Area: 85.3 Ų
- LogP: -0.7