2-{[4-Imino-6,7-dimethoxy-3-(3-methoxypropyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}acetic acid , CAS No.439096-37-4

CAS: 439096-37-4 Cat. No.: I956265 Molecular Weight: 367.42 PubChem CID: 2766002

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COCCCN1C(=N)C2=CC(=C(C=C2N=C1SCC(=O)O)OC)OC
• IUPAC Name: 2-[4-imino-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-2-yl]sulfanylacetic acid
• InChIKey: LMWGAEUBMGGSEU-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O5S/c1-22-6-4-5-19-15(17)10-7-12(23-2)13(24-3)8-11(10)18-16(19)25-9-14(20)21/h7-8,17H,4-6,9H2,1-3H3,(H,20,21)
• Isomeric SMILES: COCCCN1C(=N)C2=CC(=C(C=C2N=C1SCC(=O)O)OC)OC
• PubChem CID: 2766002
• Molecular Weight: 367.42

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 Alkyl aryl ethers Alkylarylthioethers Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aryl thioether - Anisole - Alkyl aryl ether - Alkylarylthioether - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - 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: 367.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 367.12 Da
• Monoisotopic Mass: 367.12 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 516.000
• 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