9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione , CAS No.714924-08-0

CAS: 714924-08-0 Cat. No.: E1307686 Molecular Weight: 339.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)N2CC(CN3C2=NC4=C3C(=O)NC(=O)N4C)C
• IUPAC Name: 9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• InChIKey: YUCWMIHQRZZBGD-UHFFFAOYSA-N
• INCHI: 1S/C18H21N5O2/c1-4-12-5-7-13(8-6-12)22-9-11(2)10-23-14-15(19-17(22)23)21(3)18(25)20-16(14)24/h5-8,11H,4,9-10H2,1-3H3,(H,20,24,25)
• Molecular Weight: 339.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aniline and substituted anilines Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiarylamine - Xanthine - 6-oxopurine - Purinone - Purine - Alkaloid or derivatives - Imidazopyrimidine - Aniline or substituted anilines - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
• 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: 339.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 339.17 Da
• Monoisotopic Mass: 339.17 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1