ethyl 4-[2-[(4-cyanophenyl)amino]pyrimidin-4-yl]sulfanyl-3,5-dimethyl-benzoate

Systemtic Name: ethyl 4-[2-[(4-cyanophenyl)amino]pyrimidin-4-yl]sulfanyl-3,5-dimethyl-benzoate Openeye Name: ethyl 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethyl-benzoate CAS Name: 4-[[2-(4-cyanoanilino)-4-pyrimidinyl]thio]-3,5-dimethylbenzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(4-cyanoanilino)pyrimidin-4-yl]sulfanyl-3,5-dimethylbenzoate Traditional Name: 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]thio]-3,5-dimethyl-benzoic acid ethyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C(=C1)C)SC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C

Isomeric SMILES

CCOC(=O)C1=CC(=C(C(=C1)C)SC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C

InChI

InChI=1S/C22H20N4O2S/c1-4-28-21(27)17-11-14(2)20(15(3)12-17)29-19-9-10-24-22(26-19)25-18-7-5-16(13-23)6-8-18/h5-12H,4H2,1-3H3,(H,24,25,26)