1-[6-[(3-chloranyl-4-fluoranyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[(3-chloranyl-4-fluoranyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(3-chloro-4-fluoro-anilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(3-chloro-4-fluoroanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(3-chloro-4-fluoro-anilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C16H15ClFN5O4 MolecularWeight: 395.772803

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=C(C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C16H15ClFN5O4/c17-11-7-10(1-2-12(11)18)21-14-13(23(26)27)15(20-8-19-14)22-5-3-9(4-6-22)16(24)25/h1-2,7-9H,3-6H2,(H,24,25)(H,19,20,21)