1-(3-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione , CAS No.109493-60-9

CAS: 109493-60-9 Cat. No.: M1057026 PubChem CID: 2275401

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C(=O)CC(=O)NC2=O
• IUPAC Name: 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• InChIKey: KBLDDZJBNOUYGS-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O3/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• Isomeric SMILES: CC1=CC(=CC=C1)N2C(=O)CC(=O)NC2=O
• PubChem CID: 2275401

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: Toluenes N-acyl ureas Diazinanes 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - Toluene - Ureide - Monocyclic benzene moiety - 1,3-diazinane - 1,3-dicarbonyl compound - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic 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: 218.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.069 Da
• Monoisotopic Mass: 218.069 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 340.000
• 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