[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C28H25N5O4S MolecularWeight: 527.5942

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C28H25N5O4S/c1-38-28-30-23(19-8-3-2-4-9-19)18-26(31-28)29-21-10-7-11-22(17-21)37-27(34)20-12-13-24(25(16-20)33(35)36)32-14-5-6-15-32/h2-4,7-13,16-18H,5-6,14-15H2,1H3,(H,29,30,31)