5-(3,4-Dimethoxy-benzylidene)-pyrimidine-2,4,6-trione , CAS No.66386-22-9

CAS: 66386-22-9 Cat. No.: D1336776 Peso molecular: 276.24 Número EC: 653-975-5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)OC
• IUPAC Name: 5-[(3,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: ISWHPQMMRBTZOY-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O5/c1-19-9-4-3-7(6-10(9)20-2)5-8-11(16)14-13(18)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,18)
• Peso molecular: 276.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Barbituric acid derivatives Phenoxy compounds Anisoles 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: O-dimethoxybenzene - Dimethoxybenzene - Barbiturate - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - N-acyl urea - Ureide - Pyrimidone - 1,3-diazinane - Pyrimidine - Dicarboximide - Carbonic acid derivative - Urea - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

Propiedades químicas y físicas

• Peso molecular: 276.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 276.075 Da
• Monoisotopic Mass: 276.075 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 438.000
• 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