1,3-dimethyluracil-5-carboxaldehyde - ≥98% , CAS No.4869-46-9

CAS: 4869-46-9 Cat. No.: D479117 Molecular Weight: 168.152 EC Number: 676-471-7

GRADE & PURITY ≥98%

Synonyms

1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde | AKOS000267626 | AMY1927 | EN300-25487 | 1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde | 1,3-Dimethyluracil-5-carboxaldehyde | SCHEMBL3078617 | SY109393 | SB57754 | Z208293038 | 1,3-Dim

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 3-dimethyl-2, 4-dioxo-1, 2, 3, 4-tetrahydropyrimidine-5-carbaldehyde | AKOS000267626 | AMY1927 | EN300-25487 | 1, 3-dimethyl-2, 4-dioxopyrimidine-5-carbaldehyde | 1, 3-Dimethyluracil-5-carboxaldehyde | SCHEMBL3078617 | SY109393 | SB57754 | Z208293038 | 1, 3-Dim

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758894
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758894
• Canonical Smiles: CN1C=C(C(=O)N(C1=O)C)C=O
• IUPAC Name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
• InChIKey: KGJFRZOATIXYPW-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3/c1-8-3-5(4-10)6(11)9(2)7(8)12/h3-4H,1-2H3
• Isomeric SMILES: CN1C=C(C(=O)N(C1=O)C)C=O
• Molecular Weight: 168.152
• Reaxy-Rn: 642402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=642402&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: Aryl-aldehydes Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Aryl-aldehyde - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 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: 168.150 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 168.053 Da
• Monoisotopic Mass: 168.053 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 282.000
• 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