4-[4-(methylsulfanyl)phenyl]pyrimidin-2-amine

• ChemBase ID: 59574
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1c(nccc1c1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C11H11N3S/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
• InChIKey: MIJOHMVXDGZDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(methylsulfanyl)phenyl]pyrimidin-2-amine
• Synonyms: 4-(4-(methylthio)phenyl)pyrimidin-2-amine; 4-[4-(Methylthio)phenyl]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD07381853
• PubChem SID: 162064337
• PubChem CID: 49651930

CALCULATED PROPERTIES

• Acid pKa: 16.541214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5426207
• LogD (pH = 7.4): 2.5606532
• Log P: 2.5608883
• Molar Refractivity: 64.8918 cm^3
• Polarizability: 25.547022 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false