4(1H)-Pyrimidinone, 2,3-dihydro-5-(4-morpholinylmethyl)-2-thioxo- , CAS No.89665-74-7

CAS: 89665-74-7 Cat. No.: H1050273 Molecular Weight: 227.29 PubChem CID: 3021532

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=CNC(=S)NC2=O
• IUPAC Name: 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: BGEPLLSIVTXHKF-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)
• Isomeric SMILES: C1COCCN1CC2=CNC(=S)NC2=O
• PubChem CID: 3021532
• Molecular Weight: 227.29

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: Pyrimidinethiones Aralkylamines 2-Thiopyrimidines Morpholines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Trialkylamines Thioureas Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Aralkylamine - Hydropyrimidine - Morpholine - Oxazinane - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Thiourea - Tertiary aliphatic amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - 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

• Melt Point(°C): 223-224°
• Molecular Weight: 227.290 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 227.073 Da
• Monoisotopic Mass: 227.073 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 310.000
• 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