4-(6-Chloropyrimidin-4-yl)-1-methylpiperazin-2-one - ≥95% , CAS No.945896-90-2

CAS: 945896-90-2 Cat. No.: C948103 Peso molecular: 226.66 Número EC: 155-298-6 PubChem CID: 22309535

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1=O)C2=CC(=NC=N2)Cl
• IUPAC Name: 4-(6-chloropyrimidin-4-yl)-1-methylpiperazin-2-one
• InChIKey: BJDMFQAQPNEDDT-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN4O/c1-13-2-3-14(5-9(13)15)8-4-7(10)11-6-12-8/h4,6H,2-3,5H2,1H3
• PubChem CID: 22309535
• Peso molecular: 226.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Alpha amino acids and derivatives Dialkylarylamines N-methylpiperazines Halopyrimidines Aminopyrimidines and derivatives Imidolactams Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Alpha-amino acid or derivatives - Dialkylarylamine - Aminopyrimidine - Halopyrimidine - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 226.660 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.062 Da
• Monoisotopic Mass: 226.062 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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