2-[4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetic acid

• ChemBase ID: 16056
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: n1c(c(c(nc1SCCC)C)CC(=O)O)O
• Canonical SMILES: CCCSc1nc(C)c(c(n1)O)CC(=O)O
• InChI: InChI=1S/C10H14N2O3S/c1-3-4-16-10-11-6(2)7(5-8(13)14)9(15)12-10/h3-5H2,1-2H3,(H,13,14)(H,11,12,15)
• InChIKey: JALTWXNNXYRDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetic acid
• Synonyms: (4-Hydroxy-6-methyl-2-propylsulfanyl-pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD02320436
• PubChem SID: 160979363
• PubChem CID: 662483

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.2756314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.039615236
• LogD (pH = 7.4): -1.2442423
• Log P: 2.0051706
• Molar Refractivity: 62.9425 cm^3
• Polarizability: 23.770782 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false