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

Systemtic Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate Openeye Name: [3-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [3-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [3-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]phenyl] ester Formula: C19H16N4O4S MolecularWeight: 396.41974

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC)NC2=CC(=CC=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SC)NC2=CC(=CC=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H16N4O4S/c1-12-9-17(22-19(20-12)28-2)21-14-6-4-8-16(11-14)27-18(24)13-5-3-7-15(10-13)23(25)26/h3-11H,1-2H3,(H,20,21,22)