methyl 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C23H24N6O4 MolecularWeight: 448.47446

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H24N6O4/c1-33-23(30)18-9-5-6-10-19(18)26-21-20(29(31)32)22(25-16-24-21)28-13-11-27(12-14-28)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,25,26)