ethyl 1-[6-[(3-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-[(3-chlorophenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-(3-chloroanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-(3-chloroanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[6-(3-chloroanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C18H20ClN5O4 MolecularWeight: 405.8355

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC(=CC=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NC3=CC(=CC=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H20ClN5O4/c1-2-28-18(25)12-6-8-23(9-7-12)17-15(24(26)27)16(20-11-21-17)22-14-5-3-4-13(19)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,20,21,22)