2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 115101
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: [nH]1c(=O)c(c(nc1SCC(=O)O)C)C
• Canonical SMILES: Cc1nc(SCC(=O)O)[nH]c(=O)c1C
• InChI: InChI=1S/C8H10N2O3S/c1-4-5(2)9-8(10-7(4)13)14-3-6(11)12/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: XRCQOLSWSMTUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: (4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03765769
• PubChem SID: 162099863
• PubChem CID: 4439925

CALCULATED PROPERTIES

• Acid pKa: 3.9182577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9590054
• LogD (pH = 7.4): -2.5750601
• Log P: 0.6291093
• Molar Refractivity: 53.6774 cm^3
• Polarizability: 20.136301 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.278

Product Information

• Purity: 95+%