3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid

• ChemBase ID: 245568
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: c1(nc(cc(n1)C)C)SCC(C(=O)O)CSc1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C(CSc1nc(C)cc(n1)C)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-9-5-10(2)18-15(17-9)23-7-13(14(21)22)8-24-16-19-11(3)6-12(4)20-16/h5-6,13H,7-8H2,1-4H3,(H,21,22)
• InChIKey: LIKBFVZMUIFWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}propanoic acid
• Synonyms: 3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}propanoic acid

Database IDs

• MDL Number: MFCD03001381
• PubChem SID: 164301478
• PubChem CID: 1023953

CALCULATED PROPERTIES

• Polarizability: 37.46014 Å^3
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.7704866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5515451
• LogD (pH = 7.4): -0.83739734
• Log P: 1.5273577
• Molar Refractivity: 98.1907 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.994

Product Information

• Purity: 95%