N4-(2-(4-bromostyryl)-7-chloroquinazolin-4-yl)-N1,N1-diethylpentane-1,4-diamine , CAS No.190437-45-7

CAS: 190437-45-7 Cat. No.: N1027235 Molecular Weight: 501.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)CCCC(C)NC1=NC(=NC2=C1C=CC(=C2)Cl)/C=C/C3=CC=C(C=C3)Br
• IUPAC Name: 4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-7-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
• InChIKey: SDPFFPOZNWFUGT-XNTDXEJSSA-N
• INCHI: 1S/C25H30BrClN4/c1-4-31(5-2)16-6-7-18(3)28-25-22-14-13-21(27)17-23(22)29-24(30-25)15-10-19-8-11-20(26)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,29,30)/b15-10+
• Molecular Weight: 501.900

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: Styrenes Bromobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Aryl bromides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Styrene - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organochloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Amine - 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: 501.900 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 500.134 Da
• Monoisotopic Mass: 500.134 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1