1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C21H26N6O4 MolecularWeight: 426.46894

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H26N6O4/c28-21(29)17-6-8-25(9-7-17)19-18(27(30)31)20(23-15-22-19)26-12-10-24(11-13-26)14-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,28,29)