1,3-dimethyl-1,5-dihydrofuro[3,4-d]pyrimidine-2,4,7(3H)-trione - ≥97% , CAS No.4116-35-2

CAS: 4116-35-2 Cat. No.: D968086 PubChem CID: 17233969

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2=C(COC2=O)C(=O)N(C1=O)C
• IUPAC Name: 1,3-dimethyl-5H-furo[3,4-d]pyrimidine-2,4,7-trione
• InChIKey: UCIQSCIRXXCLTG-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c1-9-5-4(3-14-7(5)12)6(11)10(2)8(9)13/h3H2,1-2H3
• Isomeric SMILES: CN1C2=C(COC2=O)C(=O)N(C1=O)C
• PubChem CID: 17233969

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Ureas Lactones Lactams Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidone - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Lactam - Lactone - Urea - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 196.160 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 385.000
• 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