4-Amino-2-chloro-6-(methylthio)pyrimidine-5-carbonitrile - ≥95% , CAS No.54356-38-6

CAS: 54356-38-6 Cat. No.: A1002935 Molecular Weight: 200.650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=NC(=NC(=C1C#N)N)Cl
• IUPAC Name: 4-amino-2-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
• InChIKey: XHXJUBYFDZFFCS-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN4S/c1-12-5-3(2-8)4(9)10-6(7)11-5/h1H3,(H2,9,10,11)
• Molecular Weight: 200.650

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aminopyrimidines and derivatives Alkylarylthioethers 2-halopyrimidines Imidolactams Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Azacycle - Nitrile - Carbonitrile - Organoheterocyclic compound - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by 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

Chemical and Physical Properties

• Molecular Weight: 200.650 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 199.992 Da
• Monoisotopic Mass: 199.992 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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