2,4-dimethyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 86599
• Molecular Formular: C14H16N2S
• Molecular Mass: 244.35524
• Monoisotopic Mass: 244.10341952
• SMILES: n1c(c(cnc1C)SCc1cccc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CSc1cnc(nc1C)C
• InChI: InChI=1S/C14H16N2S/c1-10-5-4-6-13(7-10)9-17-14-8-15-12(3)16-11(14)2/h4-8H,9H2,1-3H3
• InChIKey: KGGSHAXHJQHPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine
• Synonyms: 2,4-dimethyl-5-[(3-methylbenzyl)thio]pyrimidine

Database IDs

• MDL Number: MFCD00110618
• PubChem SID: 162073715
• PubChem CID: 2799538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5228043
• LogD (pH = 7.4): 3.5239403
• Log P: 3.5239549
• Molar Refractivity: 74.4001 cm^3
• Polarizability: 28.334906 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true