(4-(Ethylamino)-2-(methylthio)pyrimidin-5-yl)methanol - ≥97% , CAS No.185040-34-0

CAS: 185040-34-0 Cat. No.: E1349908 Peso molecular: 199.28

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCNC1=NC(=NC=C1CO)SC
• IUPAC Name: [4-(ethylamino)-2-methylsulfanylpyrimidin-5-yl]methanol
• InChIKey: QCDOUHFYODXAQJ-UHFFFAOYSA-N
• INCHI: 1S/C8H13N3OS/c1-3-9-7-6(5-12)4-10-8(11-7)13-2/h4,12H,3,5H2,1-2H3,(H,9,10,11)
• Peso molecular: 199.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - Alkylarylthioether - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 199.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 199.078 Da
• Monoisotopic Mass: 199.078 Da
• Topological Polar Surface Area: 83.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 147.000
• 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