ethyl 2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetate

• ChemBase ID: 113730
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C8H10N2O4/c1-2-14-7(12)4-5-3-6(11)10-8(13)9-5/h3H,2,4H2,1H3,(H2,9,10,11,13)
• InChIKey: QABDIFWQPJTNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)acetate
• Synonyms: (2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 6426-84-2
• MDL Number: MFCD01106346
• PubChem SID: 162100180
• PubChem CID: 2049745

CALCULATED PROPERTIES

• Acid pKa: 9.661237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7923578
• LogD (pH = 7.4): -0.7946744
• Log P: -0.7923282
• Molar Refractivity: 47.3415 cm^3
• Polarizability: 17.845062 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.678

Product Information

• Purity: 95+%