Ethyl 2-(methylsulfanyl)-4-morpholino-5-pyrimidinecarboxylate , CAS No.100318-76-1

CAS: 100318-76-1 Cat. No.: E968803 Molecular Weight: 283.35 PubChem CID: 295696

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1N2CCOCC2)SC
• IUPAC Name: ethyl 2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxylate
• InChIKey: JHNPOJDOTIJURH-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O3S/c1-3-18-11(16)9-8-13-12(19-2)14-10(9)15-4-6-17-7-5-15/h8H,3-7H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(N=C1N2CCOCC2)SC
• PubChem CID: 295696
• Molecular Weight: 283.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Dialkylarylamines Alkylarylthioethers Aminopyrimidines and derivatives Morpholines Imidolactams Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Aryl thioether - Dialkylarylamine - Aminopyrimidine - Alkylarylthioether - Morpholine - Oxazinane - Imidolactam - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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: 283.350 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 283.099 Da
• Monoisotopic Mass: 283.099 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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