3(4H)-Quinazolineacetamide, N-(4-methoxyphenyl)-4-oxo- , CAS No.108086-40-4

CAS: 108086-40-4 Cat. No.: H932861 Molecular Weight: 309.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)CN2C=NC3=CC=CC=C3C2=O
• IUPAC Name: N-(4-methoxyphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
• InChIKey: SMRMBQLYQMAXFZ-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O3/c1-23-13-8-6-12(7-9-13)19-16(21)10-20-11-18-15-5-3-2-4-14(15)17(20)22/h2-9,11H,10H2,1H3,(H,19,21)
• Molecular Weight: 309.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Pyrimidones Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anilide - Methoxyaniline - N-arylamide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyrimidone - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 309.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 309.111 Da
• Monoisotopic Mass: 309.111 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 472.000
• 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