N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine , CAS No.361469-28-5

CAS: 361469-28-5 Cat. No.: N933645 Molecular Weight: 327.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
• IUPAC Name: N-(4-methoxyphenyl)-4-phenylquinazolin-2-amine
• InChIKey: TVNIOZBJOAPHIU-UHFFFAOYSA-N
• INCHI: 1S/C21H17N3O/c1-25-17-13-11-16(12-14-17)22-21-23-19-10-6-5-9-18(19)20(24-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,24)
• Molecular Weight: 327.400

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: Quinazolinamines Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Quinazolinamine - Diazanaphthalene - Quinazoline - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic 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: 327.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 327.137 Da
• Monoisotopic Mass: 327.137 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 404.000
• 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