3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione , CAS No.848735-58-0

CAS: 848735-58-0 Cat. No.: E941008 Molecular Weight: 355.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C(=O)C2=C(N=C3N2CCCN3C4=CC(=CC=C4)OC)N(C1=O)C
• IUPAC Name: 3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• InChIKey: BPXFUOHKPJVMMR-UHFFFAOYSA-N
• INCHI: 1S/C18H21N5O3/c1-4-21-16(24)14-15(20(2)18(21)25)19-17-22(9-6-10-23(14)17)12-7-5-8-13(11-12)26-3/h5,7-8,11H,4,6,9-10H2,1-3H3
• Molecular Weight: 355.400

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 Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Pyrimidones Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiarylamine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Methoxyaniline - Alkaloid or derivatives - Anisole - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Urea - Lactam - Azacycle - Organoheterocyclic compound - Ether - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - 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: 355.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 355.164 Da
• Monoisotopic Mass: 355.164 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 573.000
• 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