tert-Butyl N-[1-(quinazolin-4-yl)azetidin-3-yl]carbamate - ≥95% , CAS No.853680-52-1

CAS: 853680-52-1 Cat. No.: T964025 Molecular Weight: 300.36 PubChem CID: 66570423

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CN(C1)C2=NC=NC3=CC=CC=C32
• IUPAC Name: tert-butyl N-(1-quinazolin-4-ylazetidin-3-yl)carbamate
• InChIKey: ZYLVILAEHSYZCT-UHFFFAOYSA-N
• INCHI: 1S/C16H20N4O2/c1-16(2,3)22-15(21)19-11-8-20(9-11)14-12-6-4-5-7-13(12)17-10-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CN(C1)C2=NC=NC3=CC=CC=C32
• PubChem CID: 66570423
• Molecular Weight: 300.36

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: Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Carbamate esters Azetidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Tertiary amine - Azetidine - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen 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: 300.360 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 300.159 Da
• Monoisotopic Mass: 300.159 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• 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