2-amino-5-(benzyloxy)pyrimidin-4(3H)-one - ≥95% , CAS No.93534-87-3

CAS: 93534-87-3 Cat. No.: A696949 Peso molecular: 217.22 PubChem CID: 261915

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 0.4

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC2=CN=C(NC2=O)N
• IUPAC Name: 2-amino-5-phenylmethoxy-1H-pyrimidin-6-one
• InChIKey: FXXPDGSSPYTMKH-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2/c12-11-13-6-9(10(15)14-11)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15)
• Isómeros SMILES: C1=CC=C(C=C1)COC2=CN=C(NC2=O)N
• PubChem CID: 261915
• Peso molecular: 217.22

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: Pyrimidones
• Alternative Parents: Aminopyrimidines and derivatives Alkyl aryl ethers Hydropyrimidines Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 217.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 217.085 Da
• Monoisotopic Mass: 217.085 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 330.000
• 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