methyl 1-[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: methyl 1-[5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]isonipecotic acid methyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O4S/c1-12-3-5-14(6-4-12)27-17-15(22(24)25)16(19-11-20-17)21-9-7-13(8-10-21)18(23)26-2/h3-6,11,13H,7-10H2,1-2H3