N-(2-chloro-6-fluorobenzyl)-6,7-diethoxyquinazolin-4-amine - ≥95% , CAS No.863216-28-8

CAS: 863216-28-8 Cat. No.: N1024808 PubChem CID: 25176135

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(=C1)C(=NC=N2)NCC3=C(C=CC=C3Cl)F)OCC
• IUPAC Name: N-[(2-chloro-6-fluorophenyl)methyl]-6,7-diethoxyquinazolin-4-amine
• InChIKey: CSNJUXBSCBRAOR-UHFFFAOYSA-N
• INCHI: 1S/C19H19ClFN3O2/c1-3-25-17-8-12-16(9-18(17)26-4-2)23-11-24-19(12)22-10-13-14(20)6-5-7-15(13)21/h5-9,11H,3-4,10H2,1-2H3,(H,22,23,24)
• Isomeric SMILES: CCOC1=C(C=C2C(=C1)C(=NC=N2)NCC3=C(C=CC=C3Cl)F)OCC
• PubChem CID: 25176135

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: Phenol ethers Benzylamines Fluorobenzenes Chlorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzylamine - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - 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: 375.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 375.115 Da
• Monoisotopic Mass: 375.115 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 434.000
• 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