Molecule ID: 5578

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

Description: The molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine.

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

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

InChI: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 0.9