Cgp 48369 - ≥98% , CAS No.135689-23-5

CAS: 135689-23-5 Cat. No.: C1013965 PubChem CID: 135423125

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Aktionsart

ANTAGONIST

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCCCC1=C(C(=O)NC(=N1)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4
• IUPAC Name: 2,4-dibutyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
• InChIKey: UKEZYWUWLICNPR-UHFFFAOYSA-N
• INCHI: 1S/C26H30N6O/c1-3-5-11-23-22(26(33)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,27,28,33)(H,29,30,31,32)
• Isomere SMILES: CCCCC1=C(C(=O)NC(=N1)CCCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4
• Alternative CAS-Nummer: 135689-23-5
• PubChem CID: 135423125
• MeSH-Eintrag: 2,6-dibutyl-5-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)pyrimidin-4-ol;CGP 48369;CGP-48369

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Pyrimidone - Hydropyrimidine - Pyrimidine - Azole - Tetrazole - Vinylogous amide - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 442.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 442.248 Da
• Monoisotopic Mass: 442.248 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 712.000
• 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