2-((4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio)-1-morpholinoethanone , CAS No.457943-64-5

CAS: 457943-64-5 Cat. No.: H966276 Peso molecular: 334.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC2=C1C(=O)NC(=N2)SCC(=O)N3CCOCC3)C
• IUPAC Name: 5,7-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3H-pyrido[2,3-d]pyrimidin-4-one
• InChIKey: UIEHFGSXGIHTCE-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4O3S/c1-9-7-10(2)16-13-12(9)14(21)18-15(17-13)23-8-11(20)19-3-5-22-6-4-19/h7H,3-6,8H2,1-2H3,(H,16,17,18,21)
• Peso molecular: 334.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Pyrimidones Methylpyridines Alkylarylthioethers Morpholines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Aryl thioether - Methylpyridine - Pyrimidone - Alkylarylthioether - Morpholine - Oxazinane - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Sulfenyl compound - Thioether - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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: 334.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 334.11 Da
• Monoisotopic Mass: 334.11 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 507.000
• 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