6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine , CAS No.179248-64-7

CAS: 179248-64-7 Cat. No.: M1247464 Molecular Weight: 357.4

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=CN=C2NC3=CC=C(C=C3)OCC4=CC=CC=C4
• IUPAC Name: 6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
• InChIKey: RARTTYYZTRKYDS-UHFFFAOYSA-N
• INCHI: 1S/C22H19N3O2/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24,25)
• Molecular Weight: 357.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenoxy compounds Anisoles Aniline and substituted anilines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Ether - Azacycle - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 357.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 357.148 Da
• Monoisotopic Mass: 357.148 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 435.000
• 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