1,3-Dimethyluracil - ≥99% , CAS No.874-14-6

CAS: 874-14-6 Cat. No.: D124271 Molecular Weight: 140.14 Beilstein Registry Number: 124074 EC Number: 212-856-4

GRADE & PURITY ≥99%

Synonyms

1,3-dimethyl-2,4-pyrimidinedione | EN300-26213 | 1,3-Dimethyluracil | BN3V9WZ8FN | NSC 401858 | 1, 3-dimethyl-2,4(1H,3H)-Pyrimidinedione | AB-323/25048172 | DTXSID0061244 | AMY4131 | 2,3H)-Pyrimidinedione, 1,3-dimethyl- | 1,3-Dimethyl-1H-pyrimidine-2,4-di

Storage

Room temperature

Shipped In

Normal

Overview

1,3-Dimethyluracil is a pyrimidine derivative. Stability of the C6-centered carbanions derived from 1,3-dimethyluracil has been investigated in the gas phase and in DMSO and water solutions. The excited state structural dynamics of 1,3-dimethyluracil (DMU) in water and acetonitrile has been studied by resonance Raman spectroscopy. Crystal structure of 1,3-dimethyluracil has been reported. Ultraviolet irradiation of aqueous 1,3-dimethyluracil results in hydration of the 5:6 double bond of the uracil ring to form 1,3-dimethyl-6-oxy-hydrouracil.
1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives.It may be used in the preparation of 2,6-dihydroxynicotinamide.

Specifications

Synonyms

1, 3-dimethyl-2, 4-pyrimidinedione | EN300-26213 | 1, 3-Dimethyluracil | BN3V9WZ8FN | NSC 401858 | 1, 3-dimethyl-2, 4(1H, 3H)-Pyrimidinedione | AB-323/25048172 | DTXSID0061244 | AMY4131 | 2, 3H)-Pyrimidinedione, 1, 3-dimethyl- | 1, 3-Dimethyl-1H-pyrimidine-2, 4-di

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184480
• Canonical Smiles: CN1C=CC(=O)N(C1=O)C
• IUPAC Name: 1,3-dimethylpyrimidine-2,4-dione
• InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
• Isomeric SMILES: CN1C=CC(=O)N(C1=O)C
• WGK Germany: 3
• Molecular Weight: 140.14
• Beilstein: 124074
• Reaxy-Rn: 124074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124074&ln=

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: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: pyrimidone

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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 119-122°C
• Molecular Weight: 140.140 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.059 Da
• Monoisotopic Mass: 140.059 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 210.000
• 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