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

Systemtic Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [4-[(2-methyl-6-phenyl-4-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] ester Formula: C28H25N5O5 MolecularWeight: 511.5286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC(=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CC1=NC(=CC(=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C28H25N5O5/c1-19-29-24(20-5-3-2-4-6-20)18-27(30-19)31-22-8-10-23(11-9-22)38-28(34)21-7-12-25(26(17-21)33(35)36)32-13-15-37-16-14-32/h2-12,17-18H,13-16H2,1H3,(H,29,30,31)