2-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]acetic acid

• ChemBase ID: 114153
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1(c(=O)cc(nc1)C(C)C)CC(=O)O
• Canonical SMILES: CC(c1ncn(c(=O)c1)CC(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-6(2)7-3-8(12)11(5-10-7)4-9(13)14/h3,5-6H,4H2,1-2H3,(H,13,14)
• InChIKey: RQQSJBPHOUPLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]acetic acid
• IUPAC Traditional name: (4-isopropyl-6-oxopyrimidin-1-yl)acetic acid
• Synonyms: (4-isopropyl-6-oxopyrimidin-1(6{H})-yl)acetic acid

Database IDs

• MDL Number: MFCD16652657
• PubChem SID: 162099526
• PubChem CID: 33676029

CALCULATED PROPERTIES

• Acid pKa: 3.8872871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3851986
• LogD (pH = 7.4): -2.9870248
• Log P: 0.23344465
• Molar Refractivity: 50.6552 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.061

Product Information

• Purity: 95+%