4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 31425
• Molecular Formular: C10H12ClN3OS
• Molecular Mass: 257.73978
• Monoisotopic Mass: 257.0389607
• SMILES: c1(nc(nc(c1C=O)Cl)SC)N1CCCC1
• Canonical SMILES: CSc1nc(N2CCCC2)c(c(n1)Cl)C=O
• InChI: InChI=1S/C10H12ClN3OS/c1-16-10-12-8(11)7(6-15)9(13-10)14-4-2-3-5-14/h6H,2-5H2,1H3
• InChIKey: OTBUQFUXWDJOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Chloro-2-methylsulfanyl-6-pyrrolidin-1-yl-pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD07790794
• PubChem SID: 160994732
• PubChem CID: 6498514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.001376
• LogD (pH = 7.4): 3.001757
• Log P: 3.0017617
• Molar Refractivity: 70.1604 cm^3
• Polarizability: 25.137726 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false