2-[[4-(4-Methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)ethanone , CAS No.841228-68-0

CAS: 841228-68-0 Cat. No.: M1260690 Molecular Weight: 345.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NC(=NC=C2)SCC(=O)N3CCOCC3
• IUPAC Name: 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
• InChIKey: LJAVIEUWQYYONW-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3
• Molecular Weight: 345.4

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: Phenylpyrimidines
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Morpholines Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 345.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 345.115 Da
• Monoisotopic Mass: 345.115 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 399.000
• 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