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

Systemtic Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [4-[(2-methyl-6-phenyl-4-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] ester Formula: C28H25N5O4 MolecularWeight: 495.5292

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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)N4CCCC4)[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)N4CCCC4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C28H25N5O4/c1-19-29-24(20-7-3-2-4-8-20)18-27(30-19)31-22-10-12-23(13-11-22)37-28(34)21-9-14-25(26(17-21)33(35)36)32-15-5-6-16-32/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,29,30,31)