4-Ethoxy-5-ethyl-6-methyl-2-pyrimidinamine - ≥95% , CAS No.1060817-07-3

CAS: 1060817-07-3 Cat. No.: E1022268 Fórmula: C₉H₁₅N₃O Peso molecular: 181.23 PubChem CID: 13300943

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCC1=C(N=C(N=C1OCC)N)C
• IUPAC Name: 4-ethoxy-5-ethyl-6-methylpyrimidin-2-amine
• InChIKey: UKWHWWMGNUOABG-UHFFFAOYSA-N
• INCHI: 1S/C9H15N3O/c1-4-7-6(3)11-9(10)12-8(7)13-5-2/h4-5H2,1-3H3,(H2,10,11,12)
• SMILES isoméricas: CCC1=C(N=C(N=C1OCC)N)C
• PubChem CID: 13300943
• Peso molecular: 181.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 181.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 181.122 Da
• Monoisotopic Mass: 181.122 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 154.000
• 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