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

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-nitrobenzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C25H20N4O4S MolecularWeight: 472.5157

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2)NC3=CC(=CC=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H20N4O4S/c1-17-13-23(28-25(26-17)34-16-18-7-3-2-4-8-18)27-20-10-6-12-22(15-20)33-24(30)19-9-5-11-21(14-19)29(31)32/h2-15H,16H2,1H3,(H,26,27,28)