4,6-Dimethoxy-2-methylthiopyrimidine - ≥98% , CAS No.90905-46-7

CAS: 90905-46-7 Cat. No.: D343545 Molecular Weight: 186.23

GRADE & PURITY ≥98%

Synonyms

Maybridge3_007549 | 4,6-dimethoxy-2-methylsulfanylpyrimidine | W-204045 | IDI1_018936 | SCHEMBL5353299 | AM81325 | Pyrimidine, 4,6-dimethoxy-2-(methylthio)- | 4,6-dimethoxy-2-(methylthio)pyrimidine | 4,6-Dimethoxy-2-methylthiopyrimidine | MFCD00792663 | A

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Maybridge3_007549 | 4, 6-dimethoxy-2-methylsulfanylpyrimidine | W-204045 | IDI1_018936 | SCHEMBL5353299 | AM81325 | Pyrimidine, 4, 6-dimethoxy-2-(methylthio)- | 4, 6-dimethoxy-2-(methylthio)pyrimidine | 4, 6-Dimethoxy-2-methylthiopyrimidine | MFCD00792663 | A

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761404
• Canonical Smiles: COC1=CC(=NC(=N1)SC)OC
• IUPAC Name: 4,6-dimethoxy-2-methylsulfanylpyrimidine
• InChIKey: URSYQIBBJXLQBW-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O2S/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3
• Isomeric SMILES: COC1=CC(=NC(=N1)SC)OC
• Molecular Weight: 186.23
• Reaxy-Rn: 5332414
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5332414&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Ether - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: 186.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 186.046 Da
• Monoisotopic Mass: 186.046 Da
• Topological Polar Surface Area: 69.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 125.000
• 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