2,4-Dihydroxy-6-trifluoromethylpyrimidine - ≥95% , CAS No.672-45-7

CAS: 672-45-7 Cat. No.: D194516 Molecular Weight: 180.09 EC Number: 671-490-7

GRADE & PURITY ≥95%

Synonyms

6-(Trifluoromethyl)-2,4-pyrimidinediol # | DTXSID90283709 | SY004692 | B1557 | SCHEMBL628335 | 2,4-Dihydroxy-6-trifluoromethylpyrimidine | Prismalac | 6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione | J-507227 | SB57316 | 6-(Trifluoromethyl)ura

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-(Trifluoromethyl)-2, 4-pyrimidinediol # | DTXSID90283709 | SY004692 | B1557 | SCHEMBL628335 | 2, 4-Dihydroxy-6-trifluoromethylpyrimidine | Prismalac | 6-(trifluoromethyl)-1, 2, 3, 4-tetrahydropyrimidine-2, 4-dione | J-507227 | SB57316 | 6-(Trifluoromethyl)ura

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488188850
• Canonical Smiles: C1=C(NC(=O)NC1=O)C(F)(F)F
• IUPAC Name: 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
• InChIKey: IROWWTVZNHKLLE-UHFFFAOYSA-N
• INCHI: 1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
• Isomeric SMILES: C1=C(NC(=O)NC1=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 180.09
• Reaxy-Rn: 174083
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174083&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 Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen 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

• Melt Point(°C): 230-235°C
• Molecular Weight: 180.080 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 180.015 Da
• Monoisotopic Mass: 180.015 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 268.000
• 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