Mls000738016 , CAS No.158661-61-1

CAS: 158661-61-1 Cat. No.: M1291963 Formule: C₁₀H₈ClN₃O Poids moléculaire: 221.64

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Specifications

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Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1NC2=NC=CC(=O)N2)Cl
• IUPAC Name: 2-(4-chloroanilino)-1H-pyrimidin-6-one
• InChIKey: MEUBCTJJRTXLLI-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O/c11-7-1-3-8(4-2-7)13-10-12-6-5-9(15)14-10/h1-6H,(H2,12,13,14,15)
• Poids moléculaire: 221.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Pyrimidones Chlorobenzenes Aminopyrimidines and derivatives Hydropyrimidines Aryl chlorides Heteroaromatic compounds Lactams Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Secondary amine - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 221.640 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.036 Da
• Monoisotopic Mass: 221.036 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 306.000
• 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