2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl 3-methylbenzoate

Systemtic Name: 2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]amino]ethyl 3-methylbenzoate Openeye Name: 2-[[5-cyano-2-methylsulfanyl-6-(p-tolyl)pyrimidin-4-yl]amino]ethyl 3-methylbenzoate CAS Name: 3-methylbenzoic 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 3-methylbenzoate Traditional Name: 3-methylbenzoic acid 2-[[5-cyano-2-(methylthio)-6-(p-tolyl)pyrimidin-4-yl]amino]ethyl ester Formula: C23H22N4O2S MolecularWeight: 418.51138

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H22N4O2S/c1-15-7-9-17(10-8-15)20-19(14-24)21(27-23(26-20)30-3)25-11-12-29-22(28)18-6-4-5-16(2)13-18/h4-10,13H,11-12H2,1-3H3,(H,25,26,27)