N-(2-((2-Chloro-5-nitropyrimidin-4-yl)amino)ethyl)acetamide - ≥95% , CAS No.1068607-13-5

CAS: 1068607-13-5 Cat. No.: N992585 Peso molecular: 259.649

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NCCNC1=NC(=NC=C1[N+](=O)[O-])Cl
• IUPAC Name: N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]acetamide
• InChIKey: KFZYVWBFMJTADM-UHFFFAOYSA-N
• INCHI: 1S/C8H10ClN5O3/c1-5(15)10-2-3-11-7-6(14(16)17)4-12-8(9)13-7/h4H,2-3H2,1H3,(H,10,15)(H,11,12,13)
• Peso molecular: 259.649

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: 2-halopyrimidines Aminopyrimidines and derivatives Aryl chlorides Imidolactams Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic salt - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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: 259.649 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.047 Da
• Monoisotopic Mass: 259.047 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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