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

Systemtic Name: 1-[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]isonipecotic acid Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C17H18N4O4S/c1-11-2-4-13(5-3-11)26-16-14(21(24)25)15(18-10-19-16)20-8-6-12(7-9-20)17(22)23/h2-5,10,12H,6-9H2,1H3,(H,22,23)