4-(2,6-Dimethylphenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine - ≥90% , CAS No.338410-66-5

CAS: 338410-66-5 Cat. No.: D945723 Molecular Weight: 307.35 PubChem CID: 1474153

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)OC2=NC(=NC=C2OC)C3=CC=CC=N3
• IUPAC Name: 4-(2,6-dimethylphenoxy)-5-methoxy-2-pyridin-2-ylpyrimidine
• InChIKey: LTVKLRHBVSLSPX-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O2/c1-12-7-6-8-13(2)16(12)23-18-15(22-3)11-20-17(21-18)14-9-4-5-10-19-14/h4-11H,1-3H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)OC2=NC(=NC=C2OC)C3=CC=CC=N3
• PubChem CID: 1474153
• Molecular Weight: 307.35

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 m-Xylenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpyrimidine - Diaryl ether - Phenoxy compound - Phenol ether - M-xylene - Xylene - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 307.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 307.132 Da
• Monoisotopic Mass: 307.132 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 358.000
• 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