[3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C19H19N3O3S2 MolecularWeight: 401.50246

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)NC3=NC(=NC(=C3)C)SC

InChI

InChI=1S/C19H19N3O3S2/c1-13-7-9-17(10-8-13)27(23,24)25-16-6-4-5-15(12-16)21-18-11-14(2)20-19(22-18)26-3/h4-12H,1-3H3,(H,20,21,22)