2-methyl-4-(pyrimidin-2-ylsulfanyl)aniline

• ChemBase ID: 267620
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: c1(Sc2cc(c(cc2)N)C)ncccn1
• Canonical SMILES: Nc1ccc(cc1C)Sc1ncccn1
• InChI: InChI=1S/C11H11N3S/c1-8-7-9(3-4-10(8)12)15-11-13-5-2-6-14-11/h2-7H,12H2,1H3
• InChIKey: GMQQDMCLEHUURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyrimidin-2-ylsulfanyl)aniline
• IUPAC Traditional name: 2-methyl-4-(pyrimidin-2-ylsulfanyl)aniline
• Synonyms: 2-methyl-4-(pyrimidin-2-ylsulfanyl)aniline

Database IDs

• MDL Number: MFCD12169277
• PubChem SID: 164323530
• PubChem CID: 43436456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5999708
• LogD (pH = 7.4): 2.6017437
• Log P: 2.6017663
• Molar Refractivity: 65.094 cm^3
• Polarizability: 24.093424 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%