4-(2-Chlorophenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine - ≥90% , CAS No.338771-27-0

CAS: 338771-27-0 Cat. No.: C935079 Molecular Weight: 313.74 PubChem CID: 3846667

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=CN=C(N=C1OC2=CC=CC=C2Cl)C3=CC=CC=N3
• IUPAC Name: 4-(2-chlorophenoxy)-5-methoxy-2-pyridin-2-ylpyrimidine
• InChIKey: QFEGXSKDDPDKHS-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3O2/c1-21-14-10-19-15(12-7-4-5-9-18-12)20-16(14)22-13-8-3-2-6-11(13)17/h2-10H,1H3
• Isomeric SMILES: COC1=CN=C(N=C1OC2=CC=CC=C2Cl)C3=CC=CC=N3
• PubChem CID: 3846667
• Molecular Weight: 313.74

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: Diarylethers Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen 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

• Molecular Weight: 313.740 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 313.062 Da
• Monoisotopic Mass: 313.062 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 347.000
• 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