MD 39-AM - ≥98% , CAS No.72564-74-0

CAS: 72564-74-0 Cat. No.: M1060510 Fórmula: C₁₄H₁₂N₄S Peso molecular: 268.340

GRAU & PUREZA ≥98%

Storage

Room temperature

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CSC1=NC2=C(C=CC=N2)C(=N1)NC3=CC=CC=C3

IUPAC Name

2-methylsulfanyl-N-phenylpyrido[2,3-d]pyrimidin-4-amine

InChIKey

AKKYLKUKNGKEGT-UHFFFAOYSA-N

INCHI

1S/C14H12N4S/c1-19-14-17-12-11(8-5-9-15-12)13(18-14)16-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16,17,18)

Peso molecular

268.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Alkylarylthioethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Sulfenyl compounds Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Aryl thioether - Aniline or substituted anilines - Aminopyrimidine - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Thioether - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 268.340 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 268.078 Da
• Monoisotopic Mass: 268.078 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 283.000
• 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