3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde

• ChemBase ID: 25877
• Molecular Formular: C15H14F2N2O2S
• Molecular Mass: 324.3456664
• Monoisotopic Mass: 324.07440514
• SMILES: c1(nc(cc(n1)C)C(F)F)SCc1c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)CSc1nc(C)cc(n1)C(F)F)OC
• InChI: InChI=1S/C15H14F2N2O2S/c1-9-5-12(14(16)17)19-15(18-9)22-8-11-6-10(7-20)3-4-13(11)21-2/h3-7,14H,8H2,1-2H3
• InChIKey: UAJMJTLQDUMQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-({[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde
• Synonyms: 3-({[4-(Difluoromethyl)-6-methylpyrimidin-2-yl]-thio}methyl)-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02253745
• PubChem SID: 160989184
• PubChem CID: 842745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2095578
• LogD (pH = 7.4): 3.2096777
• Log P: 3.2096791
• Molar Refractivity: 82.458 cm^3
• Polarizability: 30.552696 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false