Pyrimidine, hexahydro-1,3,5-trimethyl-5-nitro- , CAS No.937-89-3

CAS: 937-89-3 Cat. No.: P951561 Peso molecular: 173.210

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CN(CN(C1)C)C)[N+](=O)[O-]
• IUPAC Name: 1,3,5-trimethyl-5-nitro-1,3-diazinane
• InChIKey: SRYYFZFLKSVXBT-UHFFFAOYSA-N
• INCHI: 1S/C7H15N3O2/c1-7(10(11)12)4-8(2)6-9(3)5-7/h4-6H2,1-3H3
• Peso molecular: 173.210

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: Nitropyrimidines
• Alternative Parents: Diazinanes C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Aminals Organic salts Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Nitropyrimidine - 1,3-diazinane - C-nitro compound - Organic nitro compound - Azacycle - Aminal - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitropyrimidines. These are compounds containing a pyrimidine ring which bears a nitro group. 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

Propiedades químicas y físicas

• Peso molecular: 173.210 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 173.116 Da
• Monoisotopic Mass: 173.116 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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