Molecule ID: 9049

IUPAC Name: 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Description: The molecule is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.

SMILES: CC1(C)NC(=N)NC(=N)N1c1ccc(Cl)cc1

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

InChI: InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

Molecular Properties:
- Polar Surface Area: 80.0 Ų
- LogP: 1.0