[3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [3-[[6-methyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [3-[(2-benzylsulfanyl-6-methyl-pyrimidin-4-yl)amino]phenyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [3-[[6-methyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [3-[[2-(benzylthio)-6-methyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C27H25N5O4S MolecularWeight: 515.5835

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H25N5O4S/c1-18-14-25(30-27(28-18)37-17-19-8-5-4-6-9-19)29-21-10-7-11-22(16-21)36-26(33)20-12-13-23(31(2)3)24(15-20)32(34)35/h4-16H,17H2,1-3H3,(H,28,29,30)