1,3-Dimethyl-5-(3-oxobutanoyl)-1,3-diazinane-2,4,6-trione , CAS No.51291-11-3

CAS: 51291-11-3 Cat. No.: D956123 Molecular Weight: 240.21 PubChem CID: 1487846

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)C1C(=O)N(C(=O)N(C1=O)C)C
• IUPAC Name: 1,3-dimethyl-5-(3-oxobutanoyl)-1,3-diazinane-2,4,6-trione
• InChIKey: MTKDDADAOHSKMS-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O5/c1-5(13)4-6(14)7-8(15)11(2)10(17)12(3)9(7)16/h7H,4H2,1-3H3
• Isomeric SMILES: CC(=O)CC(=O)C1C(=O)N(C(=O)N(C1=O)C)C
• PubChem CID: 1487846
• Molecular Weight: 240.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: N-acyl ureas Beta-diketones Diazinanes Dicarboximides Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - 1,3-diketone - Ureide - 1,3-diazinane - 1,3-dicarbonyl compound - Dicarboximide - Ketone - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• 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: 240.210 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 240.075 Da
• Monoisotopic Mass: 240.075 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 404.000
• 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