Molecule ID: 12254396

IUPAC Name: 6-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

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-chloro substituent. It is an aminopyrimidine and an organochlorine compound. It derives from a trimethoprim.

SMILES: COc1cc(Cc2c(Cl)[nH]c(=N)[nH]c2=N)cc(OC)c1OC

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

InChI: InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 2.3