ethyl 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate

Systemtic Name: ethyl 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate Openeye Name: ethyl 1-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]piperidine-3-carboxylate CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate Traditional Name: 1-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]nipecotic acid ethyl ester Formula: C23H30N6O4 MolecularWeight: 454.5221

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H30N6O4/c1-2-33-23(30)19-9-6-10-28(16-19)22-20(29(31)32)21(24-17-25-22)27-13-11-26(12-14-27)15-18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3