4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 70986
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c1(nc(c(cn1)C=O)NC)SC
• Canonical SMILES: CNc1nc(SC)ncc1C=O
• InChI: InChI=1S/C7H9N3OS/c1-8-6-5(4-11)3-9-7(10-6)12-2/h3-4H,1-2H3,(H,8,9,10)
• InChIKey: WGUCZWYLSKPURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 4-(Methylamino)-2-(methylthio)-pyrimidine-5-carbaldehyde; 4-METHYLAMINO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE; 4-(Methylamino)-2-(methylthio)pyrimidine-5-carbaldehyde; 4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxaldehyde; 4-(Methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxaldehyde; 4-Methylamino-2-methanethiopyrimidine-5-carboxaldehyde; 4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxaldehyde

Database IDs

• CAS Number: 185040-32-8
• MDL Number: MFCD04115117
• PubChem SID: 162036694
• PubChem CID: 10607520

CALCULATED PROPERTIES

• Acid pKa: 18.588486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7280763
• LogD (pH = 7.4): 1.7856865
• Log P: 1.7864766
• Molar Refractivity: 52.5185 cm^3
• Polarizability: 18.359266 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - M286915

Intermediate in the preparation of p38 kinase inhibitors

REFERENCES

• Boschelli, D., et al.: J. Med.l Chem., 41, 4365 (1998)
• Palmer, B., et al.: Bioorg. Med. Chem. Lett., 15, 1931 (1998)