(3-Chloro-5-phenyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-2-yl)-morpholin-4-yl-methanone , CAS No.650603

CAS: 650603 Cat. No.: C1264804 Molecular Weight: 410.8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=NN3C(=CC(=NC3=C2Cl)C4=CC=CC=C4)C(F)(F)F
• IUPAC Name: [3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
• InChIKey: WXCHKMHOIBEIMP-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClF3N4O2/c19-14-15(17(27)25-6-8-28-9-7-25)24-26-13(18(20,21)22)10-12(23-16(14)26)11-4-2-1-3-5-11/h1-5,10H,6-9H2
• Molecular Weight: 410.8

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: Phenylpyrimidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Morpholine carboxylic acids and derivatives Pyrazole-5-carboxamides 2-heteroaryl carboxamides Aryl chlorides Benzene and substituted derivatives Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Pyrazolopyrimidine - Morpholine-4-carboxylic acid or derivatives - Pyrazolo[1,5-a]pyrimidine - Pyrazole-5-carboxamide - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Morpholine - Benzenoid - Oxazinane - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Tertiary carboxylic acid amide - Pyrazole - Azole - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 410.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 410.076 Da
• Monoisotopic Mass: 410.076 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 570.000
• 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