4-(Metilamino)-2-pirimidinol - ≥98% , CAS No.6220-47-9

CAS: 6220-47-9 Cat. No.: P695641 Número EC: 885-934-4 PubChem CID: 122004

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CNC1=CC=NC(=O)N1
• IUPAC Name: 6-(methylamino)-1H-pyrimidin-2-one
• InChIKey: PJKKQFAEFWCNAQ-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)
• Isómeros SMILES: CNC1=CC=NC(=O)N1
• CAS alternativo: 6220-47-9
• PubChem CID: 122004
• Términos de entrada MeSH: 4-methylaminocytosine;N(4)-methylcytosine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Imidolactams Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - Imidolactam - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl 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: aminopyrimidine - pyrimidone

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: 125.130 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.059 Da
• Monoisotopic Mass: 125.059 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 183.000
• 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