1-(4-Fluorophenyl)-1,3-diazinane-2,4,6-trione , CAS No.19136-41-5

CAS: 19136-41-5 Cat. No.: F982943 Molecular Weight: 222.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)F
• IUPAC Name: 1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• InChIKey: QUTWXAQHQSWJSM-UHFFFAOYSA-N
• INCHI: 1S/C10H7FN2O3/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
• Molecular Weight: 222.170

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 Fluorobenzenes Diazinanes Aryl fluorides 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Ureide - Fluorobenzene - Halobenzene - N-acyl urea - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - 1,3-dicarbonyl compound - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organohalogen compound - 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: 222.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 222.044 Da
• Monoisotopic Mass: 222.044 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 337.000
• 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