1-[6-[(2-methoxycarbonylphenyl)-methyl-amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[(2-methoxycarbonylphenyl)-methyl-amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(2-methoxycarbonyl-N-methyl-anilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(2-methoxycarbonyl-N-methylanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(2-carbomethoxy-N-methyl-anilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C19H21N5O6 MolecularWeight: 415.39994

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C19H21N5O6/c1-22(14-6-4-3-5-13(14)19(27)30-2)16-15(24(28)29)17(21-11-20-16)23-9-7-12(8-10-23)18(25)26/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)