2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 119925
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H17N3O2S/c1-7-6-8(2)13-11(12-7)14-9(10(15)16)4-5-17-3/h6,9H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)
• InChIKey: OWIFURCXKBFSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)butanoic acid

Database IDs

• PubChem SID: 162108033
• PubChem CID: 42648449

CALCULATED PROPERTIES

• Acid pKa: 3.719161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59469795
• LogD (pH = 7.4): -2.0469248
• Log P: -0.271696
• Molar Refractivity: 69.7123 cm^3
• Polarizability: 26.02188 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true