Molecule ID: 6451164

IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

Description: The molecule is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).

SMILES: Cc1cc(/C=C/C#N)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1

SELFIES: [C][C][=C][C][Branch1][Branch1][/C][=C][/C][#N][=C][C][Branch1][C][C][=C][Ring1][O][N][=C][C][=C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][#C]

InChI: InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

Molecular Properties:
- Polar Surface Area: 97.4 Ų
- LogP: 4.5