3-Methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid - ≥95% , CAS No.2013-90-3

CAS: 2013-90-3 Cat. No.: M1006491 Molecular Weight: 170.120

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=CC(=O)NC1=O)C(=O)O
• IUPAC Name: 3-methyl-2,6-dioxopyrimidine-4-carboxylic acid
• InChIKey: HRHMKAOOSCBQKD-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)
• Molecular Weight: 170.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 170.120 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.033 Da
• Monoisotopic Mass: 170.033 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 294.000
• 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