2-[4-[(5-cyano-4-phenyl-pyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[4-[(5-cyano-4-phenyl-pyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[4-[(5-cyano-4-phenyl-pyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[4-[(5-cyano-4-phenyl-2-pyrimidinyl)amino]phenyl]ethyl ester IUPAC Name: 2-[4-[(5-cyano-4-phenylpyrimidin-2-yl)amino]phenyl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[4-[(5-cyano-4-phenyl-pyrimidin-2-yl)amino]phenyl]ethyl ester Formula: C26H22N4O3S MolecularWeight: 470.54288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CC=CC=C4)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CC=CC=C4)C#N

InChI

InChI=1S/C26H22N4O3S/c1-19-7-13-24(14-8-19)34(31,32)33-16-15-20-9-11-23(12-10-20)29-26-28-18-22(17-27)25(30-26)21-5-3-2-4-6-21/h2-14,18H,15-16H2,1H3,(H,28,29,30)