Molecule ID: 135956782

IUPAC Name: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one

Description: The molecule is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.

SMILES: COc1cc(Cc2c(O)nc(=N)[nH]c2N)cc(OC)c1OC

SELFIES: [C][O][C][=C][C][Branch1][P][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C]

InChI: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 0.1