1-[6-[[3,5-bis(methoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[[3,5-bis(methoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(3,5-dicarbomethoxyanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C20H21N5O8 MolecularWeight: 459.40944

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O)C(=O)OC

InChI

InChI=1S/C20H21N5O8/c1-32-19(28)12-7-13(20(29)33-2)9-14(8-12)23-16-15(25(30)31)17(22-10-21-16)24-5-3-11(4-6-24)18(26)27/h7-11H,3-6H2,1-2H3,(H,26,27)(H,21,22,23)