methyl 6-oxo-2-(pyridin-3-yl)-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 271224
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(c(=O)[nH]c(nc1)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc([nH]c1=O)c1cccnc1
• InChI: InChI=1S/C11H9N3O3/c1-17-11(16)8-6-13-9(14-10(8)15)7-3-2-4-12-5-7/h2-6H,1H3,(H,13,14,15)
• InChIKey: XGQYGDCHRKGWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16872833
• PubChem SID: 164327134
• PubChem CID: 50989135

CALCULATED PROPERTIES

• Acid pKa: 10.995848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.092165194
• LogD (pH = 7.4): 0.09376924
• Log P: 0.093888536
• Molar Refractivity: 58.7067 cm^3
• Polarizability: 22.26319 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%