[4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate

Systemtic Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-3-nitrobenzoic acid [4-[(6-methyl-4-pyrimidinyl)amino]phenyl] ester IUPAC Name: [4-[(6-methylpyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [4-[(6-methylpyrimidin-4-yl)amino]phenyl] ester Formula: C23H24N6O4 MolecularWeight: 448.47446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCN(CC4)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NC=N1)NC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)N4CCN(CC4)C)[N+](=O)[O-]

InChI

InChI=1S/C23H24N6O4/c1-16-13-22(25-15-24-16)26-18-4-6-19(7-5-18)33-23(30)17-3-8-20(21(14-17)29(31)32)28-11-9-27(2)10-12-28/h3-8,13-15H,9-12H2,1-2H3,(H,24,25,26)