2,4-Pyrimidinediamine, 5-(2,3-dichlorophenyl)-6-(fluoromethyl)- , CAS No.189013-61-4

CAS: 189013-61-4 Cat. No.: P970256 PubChem CID: 9860692

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=C2N)N)CF
• IUPAC Name: 5-(2,3-dichlorophenyl)-6-(fluoromethyl)pyrimidine-2,4-diamine
• InChIKey: GKBLWFDYSYTVEA-UHFFFAOYSA-N
• INCHI: 1S/C11H9Cl2FN4/c12-6-3-1-2-5(9(6)13)8-7(4-14)17-11(16)18-10(8)15/h1-3H,4H2,(H4,15,16,17,18)
• Isómeros SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=C2N)N)CF
• CAS alternativo: 189013-61-4,130801-33-1
• PubChem CID: 9860692
• Términos de entrada MeSH: 2,4-diamino-5-(2,3-dichlorophenyl)-6-fluoromethylpyrimidine;4030W92

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: Phenylpyrimidines
• Alternative Parents: Dichlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - 1,2-dichlorobenzene - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Imidolactam - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 287.120 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 286.019 Da
• Monoisotopic Mass: 286.019 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 284.000
• 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