Ethyl 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate - ≥95% , CAS No.866132-66-3

CAS: 866132-66-3 Cat. No.: E1053284 Molecular Weight: 297.24 PubChem CID: 1485584

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1C(F)(F)F)C2=CC=CC=N2
• IUPAC Name: ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• InChIKey: PLFLYSSWKISNDL-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3N3O2/c1-2-21-12(20)8-7-18-11(9-5-3-4-6-17-9)19-10(8)13(14,15)16/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(N=C1C(F)(F)F)C2=CC=CC=N2
• PubChem CID: 1485584
• Molecular Weight: 297.24

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: Pyridinylpyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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: 297.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 297.073 Da
• Monoisotopic Mass: 297.073 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 365.000
• 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