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

Systemtic Name: 2-[(5-cyano-2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]ethyl 3-methylbenzoate Openeye Name: 2-[(5-cyano-2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]ethyl 3-methylbenzoate CAS Name: 3-methylbenzoic 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 3-methylbenzoate Traditional Name: 3-methylbenzoic acid 2-[[5-cyano-2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]ethyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OCCNC2=NC(=NC(=C2C#N)C3=CC=CC=C3)SC

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OCCNC2=NC(=NC(=C2C#N)C3=CC=CC=C3)SC

InChI

InChI=1S/C22H20N4O2S/c1-15-7-6-10-17(13-15)21(27)28-12-11-24-20-18(14-23)19(25-22(26-20)29-2)16-8-4-3-5-9-16/h3-10,13H,11-12H2,1-2H3,(H,24,25,26)