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

Systemtic Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzenesulfonate Openeye Name: [4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzenesulfonate CAS Name: 3,4-dimethoxybenzenesulfonic acid [4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzenesulfonate Traditional Name: 3,4-dimethoxybenzenesulfonic acid [4-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C20H21N3O5S2 MolecularWeight: 447.52784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OS(=O)(=O)C3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC1=CC(=NC(=N1)SC)NC2=CC=C(C=C2)OS(=O)(=O)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C20H21N3O5S2/c1-13-11-19(23-20(21-13)29-4)22-14-5-7-15(8-6-14)28-30(24,25)16-9-10-17(26-2)18(12-16)27-3/h5-12H,1-4H3,(H,21,22,23)