2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl benzoate

Systemtic Name: 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl benzoate Openeye Name: 2-[[5-cyano-2-methylsulfanyl-6-(p-tolyl)pyrimidin-4-yl]amino]ethyl benzoate CAS Name: benzoic acid 2-[[5-cyano-6-(4-methylphenyl)-2-(methylthio)-4-pyrimidinyl]amino]ethyl ester IUPAC Name: 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl benzoate Traditional Name: benzoic acid 2-[[5-cyano-2-(methylthio)-6-(p-tolyl)pyrimidin-4-yl]amino]ethyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)NCCOC(=O)C3=CC=CC=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)NCCOC(=O)C3=CC=CC=C3)C#N

InChI

InChI=1S/C22H20N4O2S/c1-15-8-10-16(11-9-15)19-18(14-23)20(26-22(25-19)29-2)24-12-13-28-21(27)17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,24,25,26)