Molecule ID: 21453

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

Description: The molecule is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen.

SMILES: COc1ccc(Cc2c[nH]c(=N)[nH]c2=N)cc1OC

SELFIES: [C][O][C][=C][C][=C][Branch1][=C][C][C][=C][NH1][C][=Branch1][C][=N][NH1][C][Ring1][#Branch1][=N][C][=C][Ring1][#C][O][C]

InChI: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

Molecular Properties:
- Polar Surface Area: 96.3 Ų
- LogP: 1.0