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

Systemtic Name: 1-[6-[(4-butoxyphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(4-butoxyanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C20H25N5O5 MolecularWeight: 415.443

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C20H25N5O5/c1-2-3-12-30-16-6-4-15(5-7-16)23-18-17(25(28)29)19(22-13-21-18)24-10-8-14(9-11-24)20(26)27/h4-7,13-14H,2-3,8-12H2,1H3,(H,26,27)(H,21,22,23)