6,7-Dimethoxy-2-(methylthio)quinazolin-4-amine - ≥97% , CAS No.23673-10-1

CAS: 23673-10-1 Cat. No.: D980048 Molecular Weight: 251.31 PubChem CID: 53862523

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=NC(=N2)SC)N)OC
• IUPAC Name: 6,7-dimethoxy-2-methylsulfanylquinazolin-4-amine
• InChIKey: GXLPMEUYBFWKLS-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2S/c1-15-8-4-6-7(5-9(8)16-2)13-11(17-3)14-10(6)12/h4-5H,1-3H3,(H2,12,13,14)
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)SC)N)OC
• PubChem CID: 53862523
• Molecular Weight: 251.31

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: Anisoles Aminopyrimidines and derivatives Alkylarylthioethers Alkyl aryl ethers Imidolactams Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Alkylarylthioether - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary amine - Amine - Organic oxygen compound - Organopnictogen 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: 251.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 251.073 Da
• Monoisotopic Mass: 251.073 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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