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

Systemtic Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate Openeye Name: [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-(4-methylpiperazin-1-yl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperazinyl)-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-(4-methylpiperazin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperazino)-3-nitro-benzoic acid [4-[(2-methyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] ester Formula: C29H28N6O4 MolecularWeight: 524.57042

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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)N4CCN(CC4)C)[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)N4CCN(CC4)C)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C29H28N6O4/c1-20-30-25(21-6-4-3-5-7-21)19-28(31-20)32-23-9-11-24(12-10-23)39-29(36)22-8-13-26(27(18-22)35(37)38)34-16-14-33(2)15-17-34/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,32)