Ethyl 1,2-diamino-4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinecarboxylate , CAS No.106527-24-6

CAS: 106527-24-6 Cat. No.: E994353 Molecular Weight: 332.75 PubChem CID: 1484255

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=O)C(=C1C2=CC=C(C=C2)Cl)C#N)N)N
• IUPAC Name: ethyl 1,2-diamino-4-(4-chlorophenyl)-5-cyano-6-oxopyridine-3-carboxylate
• InChIKey: MQSMNFPBYMXFMN-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClN4O3/c1-2-23-15(22)12-11(8-3-5-9(16)6-4-8)10(7-17)14(21)20(19)13(12)18/h3-6H,2,18-19H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(N(C(=O)C(=C1C2=CC=C(C=C2)Cl)C#N)N)N
• PubChem CID: 1484255
• Molecular Weight: 332.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Dihydropyridinecarboxylic acids and derivatives 3-pyridinecarbonitriles Pyridinones Aminopyridines and derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Lactams Nitriles Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Primary amines Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 3-pyridinecarbonitrile - Aminopyridine - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Lactam - Azacycle - Carboxylic acid derivative - Nitrile - Monocarboxylic acid or derivatives - Carbonitrile - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organochloride - Hydrocarbon derivative - Amine - Primary amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 332.740 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.068 Da
• Monoisotopic Mass: 332.068 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1