1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid - ≥97% , CAS No.4869-45-8

CAS: 4869-45-8 Cat. No.: D633971 Molecular Weight: 184.15 EC Number: 892-226-9 PubChem CID: 13052842

GRADE & PURITY ≥97%

Synonyms

1,3-DIMETHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLIC ACID | SCHEMBL11720340 | F2113-0333 | 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid | SY019886 | 1,3-dimethyl-2,4-dioxopyrimidine-5-carboxylic acid | EN300-79497 | MF

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-DIMETHYL-2, 4-DIOXO-1, 2, 3, 4-TETRAHYDROPYRIMIDINE-5-CARBOXYLIC ACID | SCHEMBL11720340 | F2113-0333 | 1, 3-dimethyl-2, 4-dioxo-1, 2, 3, 4-tetrahydro-5-pyrimidinecarboxylic acid | SY019886 | 1, 3-dimethyl-2, 4-dioxopyrimidine-5-carboxylic acid | EN300-79497 | MF

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=O)N(C1=O)C)C(=O)O
• IUPAC Name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carboxylic acid
• InChIKey: OQOZKHDSUDJUDR-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)
• Isomeric SMILES: CN1C=C(C(=O)N(C1=O)C)C(=O)O
• Alternate CAS: 4869-45-8
• PubChem CID: 13052842
• Molecular Weight: 184.15

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 Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-5-carboxylic acid - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen 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: 184.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 320.000
• 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