2-[2-Amino-5-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-5-methoxyphenol , CAS No.877793-38-9

CAS: 877793-38-9 Cat. No.: A1265604 Molecular Weight: 341.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NC(=N1)N)C2=C(C=C(C=C2)OC)O)C3=CC=C(C=C3)Cl
• IUPAC Name: 2-[2-amino-5-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-5-methoxyphenol
• InChIKey: HLVGEAXWIMPDJQ-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClN3O2/c1-10-16(11-3-5-12(19)6-4-11)17(22-18(20)21-10)14-8-7-13(24-2)9-15(14)23/h3-9,23H,1-2H3,(H2,20,21,22)
• Molecular Weight: 341.8

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: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives Organochlorides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organochloride - Organic anion - Aromatic heteromonocyclic 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: 341.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.093 Da
• Monoisotopic Mass: 341.093 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• 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