5-(4-Benzyloxy-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione , CAS No.321657-70-9

CAS: 321657-70-9 Cat. No.: B1318324 Molecular Weight: 350.37 PubChem CID: 2261786

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=O)C(=CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)N(C1=O)C
• IUPAC Name: 1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: CQVHHFXWZOZTGX-UHFFFAOYSA-N
• INCHI: 1S/C20H18N2O4/c1-21-18(23)17(19(24)22(2)20(21)25)12-14-8-10-16(11-9-14)26-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
• Isomeric SMILES: CN1C(=O)C(=CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)N(C1=O)C
• PubChem CID: 2261786
• Molecular Weight: 350.37

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: Phenoxy compounds Phenol ethers N-acyl ureas Alkyl aryl ethers Diazinanes Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Ureide - N-acyl urea - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen 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: 350.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 350.127 Da
• Monoisotopic Mass: 350.127 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 561.000
• 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