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

Systemtic Name: ethyl 4-[(5-cyano-6-methylsulfanyl-2-phenyl-pyrimidin-4-yl)amino]benzoate Openeye Name: ethyl 4-[(5-cyano-6-methylsulfanyl-2-phenyl-pyrimidin-4-yl)amino]benzoate CAS Name: 4-[[5-cyano-6-(methylthio)-2-phenyl-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)amino]benzoate Traditional Name: 4-[[5-cyano-6-(methylthio)-2-phenyl-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C21H18N4O2S MolecularWeight: 390.45822

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=NC(=N2)C3=CC=CC=C3)SC)C#N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=NC(=N2)C3=CC=CC=C3)SC)C#N

InChI

InChI=1S/C21H18N4O2S/c1-3-27-21(26)15-9-11-16(12-10-15)23-19-17(13-22)20(28-2)25-18(24-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,23,24,25)