ethyl 2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetate

• ChemBase ID: 309746
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C8H10N2O3/c1-2-13-7(11)3-6-4-9-5-10-8(6)12/h4-5H,2-3H2,1H3,(H,9,10,12)
• InChIKey: LBOPQWUXCIRYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-oxo-3H-pyrimidin-5-yl)acetate
• Synonyms: ethyl (6-oxo-1,6-dihydro-5-pyrimidinyl)acetate

Database IDs

• CAS Number: 6214-46-6
• MDL Number: MFCD11656636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53531337
• LogD (pH = 7.4): -0.5392489
• Log P: -0.5352033
• Molar Refractivity: 45.0004 cm^3
• Polarizability: 17.282248 Å^3
• Polar Surface Area: 67.76 Å^2