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

Systemtic Name: 1-[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C20H25N5O4 MolecularWeight: 399.4436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C20H25N5O4/c1-2-3-4-14-5-7-16(8-6-14)23-18-17(25(28)29)19(22-13-21-18)24-11-9-15(10-12-24)20(26)27/h5-8,13,15H,2-4,9-12H2,1H3,(H,26,27)(H,21,22,23)