2-[[6-Chloro-2-(methylsulfanyl)-4-pyrimidinyl](ethyl)amino]-1-ethanol , CAS No.860650-71-1

CAS: 860650-71-1 Cat. No.: C1251832 Molecular Weight: 247.75 PubChem CID: 1481939

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CCO)C1=CC(=NC(=N1)SC)Cl
• IUPAC Name: 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-ethylamino]ethanol
• InChIKey: GJDIIHYQCOKNHP-UHFFFAOYSA-N
• INCHI: 1S/C9H14ClN3OS/c1-3-13(4-5-14)8-6-7(10)11-9(12-8)15-2/h6,14H,3-5H2,1-2H3
• Isomeric SMILES: CCN(CCO)C1=CC(=NC(=N1)SC)Cl
• PubChem CID: 1481939
• Molecular Weight: 247.75

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: Dialkylarylamines Halopyrimidines Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Dialkylarylamine - Aminopyrimidine - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Alkanolamine - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - 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: 247.750 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 247.055 Da
• Monoisotopic Mass: 247.055 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 187.000
• 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