4-Chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine - ≥95% , CAS No.133661-38-8

CAS: 133661-38-8 Cat. No.: C1062797 Molecular Weight: 221.65 PubChem CID: 14874430

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CN=C(N=C1Cl)C2=CC=NC=C2
• IUPAC Name: 4-chloro-5-methoxy-2-pyridin-4-ylpyrimidine
• InChIKey: TVYLSRDFWJSOQA-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O/c1-15-8-6-13-10(14-9(8)11)7-2-4-12-5-3-7/h2-6H,1H3
• Isomeric SMILES: COC1=CN=C(N=C1Cl)C2=CC=NC=C2
• PubChem CID: 14874430
• Molecular Weight: 221.65

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: Halopyrimidines Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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

• Melt Point(°C): 130-132°
• Molecular Weight: 221.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.036 Da
• Monoisotopic Mass: 221.036 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• 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