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

Systemtic Name: 2-[(5-cyano-2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]ethyl 4-chloranylbenzoate Openeye Name: 2-[(5-cyano-2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]ethyl 4-chlorobenzoate CAS Name: 4-chlorobenzoic 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 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid 2-[[5-cyano-2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]ethyl ester Formula: C21H17ClN4O2S MolecularWeight: 424.90328

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17ClN4O2S/c1-29-21-25-18(14-5-3-2-4-6-14)17(13-23)19(26-21)24-11-12-28-20(27)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3,(H,24,25,26)