Donetidine , CAS No.99248-32-5

CAS: 99248-32-5 Cat. No.: D1287277 Formula: C₂₀H₂₅N₅O₃S Molecular Weight: 415.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CN(C)CC1=CC=C(O1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=O)NC=C3
• IUPAC Name: 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one
• InChIKey: MURUHMTVTKOWBY-UHFFFAOYSA-N
• INCHI: 1S/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)
• Molecular Weight: 415.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Aminopyrimidines and derivatives Aralkylamines Pyridinones Dihydropyridines Hydropyrimidines Heteroaromatic compounds Furans Lactams Trialkylamines Oxacyclic compounds Dialkylthioethers Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Dihydropyridine - Pyridinone - Pyrimidone - Aralkylamine - Hydropyridine - Hydropyrimidine - Pyridine - Furan - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Dialkylthioether - Sulfenyl compound - Thioether - Oxacycle - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 415.500 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 415.168 Da
• Monoisotopic Mass: 415.168 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 744.000
• 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