1-[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[ethyl-(3-methylphenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(N-ethyl-3-methylanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(N-ethyl-3-methyl-anilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C19H23N5O4 MolecularWeight: 385.41702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N5O4/c1-3-23(15-6-4-5-13(2)11-15)18-16(24(27)28)17(20-12-21-18)22-9-7-14(8-10-22)19(25)26/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,25,26)