2-((4-(Furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-1-morpholinoethanone , CAS No.505058-51-5

CAS: 505058-51-5 Cat. No.: F967438 Molecular Weight: 373.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3
• IUPAC Name: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
• InChIKey: BREKNSXXOHVXCW-UHFFFAOYSA-N
• INCHI: 1S/C15H14F3N3O3S/c16-15(17,18)12-8-10(11-2-1-5-24-11)19-14(20-12)25-9-13(22)21-3-6-23-7-4-21/h1-2,5,8H,3-4,6-7,9H2
• Molecular Weight: 373.400

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 Pyrimidines and pyrimidine derivatives Morpholines Tertiary carboxylic acid amides Furans Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Carbonyl compounds Alkyl fluorides Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Morpholine - Oxazinane - Pyrimidine - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - 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: 373.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 373.071 Da
• Monoisotopic Mass: 373.071 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 463.000
• 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