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

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

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)NCCOC(=O)C2=CC=CC=C2)C#N)C3=CC=CC=C3

Isomeric SMILES

CSC1=NC(=C(C(=N1)NCCOC(=O)C2=CC=CC=C2)C#N)C3=CC=CC=C3

InChI

InChI=1S/C21H18N4O2S/c1-28-21-24-18(15-8-4-2-5-9-15)17(14-22)19(25-21)23-12-13-27-20(26)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,23,24,25)