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

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C28H25N5O5S MolecularWeight: 543.5936

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C28H25N5O5S/c1-39-28-30-23(19-6-3-2-4-7-19)18-26(31-28)29-21-8-5-9-22(17-21)38-27(34)20-10-11-24(25(16-20)33(35)36)32-12-14-37-15-13-32/h2-11,16-18H,12-15H2,1H3,(H,29,30,31)