N-allyl-N-(2-chloro-5-fluoro-4-pyrimidinyl)amine , CAS No.145694-77-5

CAS: 145694-77-5 Cat. No.: N981517 Molecular Weight: 187.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCNC1=NC(=NC=C1F)Cl
• IUPAC Name: 2-chloro-5-fluoro-N-prop-2-enylpyrimidin-4-amine
• InChIKey: MMRXDSIENIYMFS-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClFN3/c1-2-3-10-6-5(9)4-11-7(8)12-6/h2,4H,1,3H2,(H,10,11,12)
• Molecular Weight: 187.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Secondary alkylarylamines 2-halopyrimidines Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl fluoride - Aryl halide - Imidolactam - Heteroaromatic compound - Azacycle - Secondary amine - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

Chemical and Physical Properties

• Molecular Weight: 187.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 187.031 Da
• Monoisotopic Mass: 187.031 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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