4-[[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]methyl]benzoic acid

Systemtic Name: 4-[[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]methyl]benzoic acid Openeye Name: 4-[[benzyl-[6-(4-ethoxycarbonyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid CAS Name: 4-[[[6-(4-ethoxycarbonyl-1-piperidinyl)-5-nitro-4-pyrimidinyl]-(phenylmethyl)amino]methyl]benzoic acid IUPAC Name: 4-[[benzyl-[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]methyl]benzoic acid Traditional Name: 4-[[benzyl-[6-(4-carbethoxypiperidino)-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid Formula: C27H29N5O6 MolecularWeight: 519.54906

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C27H29N5O6/c1-2-38-27(35)22-12-14-30(15-13-22)24-23(32(36)37)25(29-18-28-24)31(16-19-6-4-3-5-7-19)17-20-8-10-21(11-9-20)26(33)34/h3-11,18,22H,2,12-17H2,1H3,(H,33,34)