Mls002608357 , CAS No.6306-81-6

CAS: 6306-81-6 Cat. No.: M1032824 Molecular Weight: 207.03 EC Number: 661-840-7 PubChem CID: 237964

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CC(C(=O)NC1=O)Br
• IUPAC Name: 5-bromo-1-methyl-1,3-diazinane-2,4-dione
• InChIKey: XFSLGQCCNDHVAV-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h3H,2H2,1H3,(H,7,9,10)
• Isomeric SMILES: CN1CC(C(=O)NC1=O)Br
• PubChem CID: 237964
• Molecular Weight: 207.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: N-acyl ureas Diazinanes Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl urea - Pyrimidone - Ureide - 1,3-diazinane - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Alkyl bromide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

Chemical and Physical Properties

• Molecular Weight: 207.030 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 205.969 Da
• Monoisotopic Mass: 205.969 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 182.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1