2-tert-butyl-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 86601
• Molecular Formular: C17H22N2S
• Molecular Mass: 286.43498
• Monoisotopic Mass: 286.15036971
• SMILES: n1c(c(cnc1C(C)(C)C)SCc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)CSc1cnc(nc1C)C(C)(C)C
• InChI: InChI=1S/C17H22N2S/c1-12-7-6-8-14(9-12)11-20-15-10-18-16(17(3,4)5)19-13(15)2/h6-10H,11H2,1-5H3
• InChIKey: MGIUJTHEPPOXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113158
• PubChem SID: 162073717
• PubChem CID: 2799542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.299155
• LogD (pH = 7.4): 5.299496
• Log P: 5.2995005
• Molar Refractivity: 88.1025 cm^3
• Polarizability: 33.871155 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false