[6-azanyl-2-[(4-cyanophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-azanyl-2-[(4-cyanophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-amino-2-[(4-cyanophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-amino-2-[(4-cyanophenyl)methylthio]-4-pyrimidinyl] ester IUPAC Name: [6-amino-2-[(4-cyanophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-amino-2-[(4-cyanobenzyl)thio]pyrimidin-4-yl] ester Formula: C19H16N4O3S2 MolecularWeight: 412.48534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)N)SCC3=CC=C(C=C3)C#N

InChI

InChI=1S/C19H16N4O3S2/c1-13-2-8-16(9-3-13)28(24,25)26-18-10-17(21)22-19(23-18)27-12-15-6-4-14(11-20)5-7-15/h2-10H,12H2,1H3,(H2,21,22,23)