1-(6-Amino-5-nitropyrimidin-4-yl)piperidine-4-carboxamide , CAS No.450345-79-6

CAS: 450345-79-6 Cat. No.: A949245 Peso molecular: 266.260

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)N)C2=NC=NC(=C2[N+](=O)[O-])N
• IUPAC Name: 1-(6-amino-5-nitropyrimidin-4-yl)piperidine-4-carboxamide
• InChIKey: DRMLOTOEYONGGM-UHFFFAOYSA-N
• INCHI: 1S/C10H14N6O3/c11-8-7(16(18)19)10(14-5-13-8)15-3-1-6(2-4-15)9(12)17/h5-6H,1-4H2,(H2,12,17)(H2,11,13,14)
• Peso molecular: 266.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Dialkylarylamines Nitroaromatic compounds Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Amino acids and derivatives Primary carboxylic acid amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - Nitroaromatic compound - Dialkylarylamine - Aminopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Primary amine - Organic oxygen compound - Organic zwitterion - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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: 266.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 266.113 Da
• Monoisotopic Mass: 266.113 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 352.000
• 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