6-benzyl-4-phenyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione , CAS No.30196-48-6

CAS: 30196-48-6 Cat. No.: B1263758 Molecular Weight: 319.36 PubChem CID: 3742196

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)N1CC4=CC=CC=C4
• IUPAC Name: 6-benzyl-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
• InChIKey: SAWXZZCZUMAWPJ-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O2/c23-18-16-15(12-22(18)11-13-7-3-1-4-8-13)20-19(24)21-17(16)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H2,20,21,24)
• Isomeric SMILES: C1C2=C(C(NC(=O)N2)C3=CC=CC=C3)C(=O)N1CC4=CC=CC=C4
• PubChem CID: 3742196
• Molecular Weight: 319.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Pyrrolines Ureas Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Pyrroline - Vinylogous amide - Urea - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 319.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 319.132 Da
• Monoisotopic Mass: 319.132 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 545.000
• 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