ethyl 6-oxo-2-(pyrimidin-2-yl)-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 53745
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: c1(c(=O)[nH]c(nc1)c1ncccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]c1=O)c1ncccn1
• InChI: InChI=1S/C11H10N4O3/c1-2-18-11(17)7-6-14-9(15-10(7)16)8-12-4-3-5-13-8/h3-6H,2H2,1H3,(H,14,15,16)
• InChIKey: BCZISJBETNEEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-2-(pyrimidin-2-yl)-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-(pyrimidin-2-yl)-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-oxo-2-(pyrimidin-2-yl)-1,6-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD15511375
• PubChem SID: 162058508
• PubChem CID: 53396464

CALCULATED PROPERTIES

• Acid pKa: 10.402695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7366685
• LogD (pH = 7.4): 0.73628026
• Log P: 0.7366745
• Molar Refractivity: 61.9374 cm^3
• Polarizability: 23.257092 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%