5-((5-(4-nitrophenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione , CAS No.153854-74-1

CAS: 153854-74-1 Cat. No.: N1297866 Molecular Weight: 327.25

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]
• IUPAC Name: 5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: XQNRAQXFEPZQCH-UHFFFAOYSA-N
• INCHI: 1S/C15H9N3O6/c19-13-11(14(20)17-15(21)16-13)7-10-5-6-12(24-10)8-1-3-9(4-2-8)18(22)23/h1-7H,(H2,16,17,19,20,21)
• Molecular Weight: 327.25

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: Nitrobenzenes Nitroaromatic compounds N-acyl ureas Diazinanes Dicarboximides Furans Heteroaromatic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Nitrobenzene - Nitroaromatic compound - N-acyl urea - Ureide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Heteroaromatic compound - Dicarboximide - Furan - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Urea - Carboxylic acid derivative - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen 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: 327.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 327.049 Da
• Monoisotopic Mass: 327.049 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 581.000
• 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