4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxaldehyde - ≥98% , CAS No.185040-32-8

CAS: 185040-32-8 Cat. No.: M354558 Molecular Weight: 183.23

GRADE & PURITY ≥98%

Synonyms

4-Methylamino-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde | pyridiniump-toluene sulfonate | 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde | 4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde | WGUCZWYLSKPURM-UHFFFAOYSA-N | 4-Methyla

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxaldehyde is an intermediate in the preparation of p38 kinase inhibitors.

Specifications

Synonyms

4-Methylamino-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde | pyridiniump-toluene sulfonate | 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde | 4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde | WGUCZWYLSKPURM-UHFFFAOYSA-N | 4-Methyla

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765553
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765553
• Canonical Smiles: CNC1=NC(=NC=C1C=O)SC
• IUPAC Name: 4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
• InChIKey: WGUCZWYLSKPURM-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3OS/c1-8-6-5(4-11)3-9-7(10-6)12-2/h3-4H,1-2H3,(H,8,9,10)
• Isomeric SMILES: CNC1=NC(=NC=C1C=O)SC
• Molecular Weight: 183.23
• Reaxy-Rn: 8111604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8111604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Aryl-aldehydes Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - Aryl-aldehyde - Alkylarylthioether - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

• Solubility: Soluble in Chloroform, Dichloromethane, DMSO, Ethyl Acetate, and Methanol
• Sensitivity: Light sensitive
• Molecular Weight: 183.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 183.047 Da
• Monoisotopic Mass: 183.047 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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