4-Chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine - ≥95% , CAS No.204394-69-4

CAS: 204394-69-4 Cat. No.: C1046000 Peso molecular: 259.62 Número EC: 183-779-0 PubChem CID: 1485990

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: C1=CC(=CN=C1)C2=NC(=CC(=N2)Cl)C(F)(F)F
• IUPAC Name: 4-chloro-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
• InChIKey: JHVGKOOKRVOCKZ-UHFFFAOYSA-N
• INCHI: 1S/C10H5ClF3N3/c11-8-4-7(10(12,13)14)16-9(17-8)6-2-1-3-15-5-6/h1-5H
• Isómeros SMILES: C1=CC(=CN=C1)C2=NC(=CC(=N2)Cl)C(F)(F)F
• PubChem CID: 1485990
• Peso molecular: 259.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Halopyrimidines Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a 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

Propiedades químicas y físicas

• Peso molecular: 259.610 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 259.012 Da
• Monoisotopic Mass: 259.012 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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