2-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]thio}-4-pyrimidinol , CAS No.459804-26-3

CAS: 459804-26-3 Cat. No.: D1261263 Molecular Weight: 301.4

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC=CC(=O)N3
• IUPAC Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
• InChIKey: KIZGKLVEHPMIQK-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O2S/c19-13-7-8-16-15(17-13)21-10-14(20)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2,(H,16,17,19)
• Molecular Weight: 301.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Pyrimidones Alkylarylthioethers Hydropyrimidines Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aryl thioether - Pyrimidone - Alkylarylthioether - Hydropyrimidine - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Lactam - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 301.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 301.088 Da
• Monoisotopic Mass: 301.088 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 489.000
• 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