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

Systemtic Name: methyl 1-[6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: methyl 1-[6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-[(4-chlorophenyl)thio]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-[(4-chlorophenyl)thio]-5-nitro-pyrimidin-4-yl]isonipecotic acid methyl ester Formula: C17H17ClN4O4S MolecularWeight: 408.85928

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCN(CC1)C2=C(C(=NC=N2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1CCN(CC1)C2=C(C(=NC=N2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C17H17ClN4O4S/c1-26-17(23)11-6-8-21(9-7-11)15-14(22(24)25)16(20-10-19-15)27-13-4-2-12(18)3-5-13/h2-5,10-11H,6-9H2,1H3