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

Systemtic Name: methyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanyl-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[5-cyano-2-methylsulfanyl-6-(p-tolyl)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-cyano-6-(4-methylphenyl)-2-(methylthio)-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-cyano-2-(methylthio)-6-(p-tolyl)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C21H18N4O2S MolecularWeight: 390.45822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)NC3=CC=C(C=C3)C(=O)OC)C#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)NC3=CC=C(C=C3)C(=O)OC)C#N

InChI

InChI=1S/C21H18N4O2S/c1-13-4-6-14(7-5-13)18-17(12-22)19(25-21(24-18)28-3)23-16-10-8-15(9-11-16)20(26)27-2/h4-11H,1-3H3,(H,23,24,25)