4-Chloro-2-(methylsulfanyl)-6-phenyl-5-pyrimidinecarbonitrile - ≥90% , CAS No.124598-28-3

CAS: 124598-28-3 Cat. No.: C1023459 Molecular Weight: 261.73 PubChem CID: 1475492

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CC=C2
• IUPAC Name: 4-chloro-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
• InChIKey: PUAAEHFEWBIHSJ-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClN3S/c1-17-12-15-10(8-5-3-2-4-6-8)9(7-14)11(13)16-12/h2-6H,1H3
• Isomeric SMILES: CSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CC=C2
• PubChem CID: 1475492
• Molecular Weight: 261.73

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: Phenylpyrimidines
• Alternative Parents: Halopyrimidines Alkylarylthioethers Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Aryl thioether - Halopyrimidine - Alkylarylthioether - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Carbonitrile - Nitrile - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 261.730 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 261.013 Da
• Monoisotopic Mass: 261.013 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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