2-(2,4-diethoxy-6-methylpyrimidin-5-yl)acetic acid

• ChemBase ID: 18715
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: n1c(c(c(nc1OCC)C)CC(=O)O)OCC
• Canonical SMILES: CCOc1nc(OCC)nc(c1CC(=O)O)C
• InChI: InChI=1S/C11H16N2O4/c1-4-16-10-8(6-9(14)15)7(3)12-11(13-10)17-5-2/h4-6H2,1-3H3,(H,14,15)
• InChIKey: FHNYGYRFWUNOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2,4-diethoxy-6-methylpyrimidin-5-yl)acetic acid
• Synonyms: (2,4-Diethoxy-6-methyl-pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186333
• PubChem SID: 160982022
• PubChem CID: 3154204

CALCULATED PROPERTIES

• Acid pKa: 3.7020104
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48478806
• LogD (pH = 7.4): -1.8790965
• Log P: 1.093495
• Molar Refractivity: 61.3045 cm^3
• Polarizability: 23.31921 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false