ethyl 6-(bromomethyl)-4-ethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 232983
• Molecular Formular: C10H15BrN2O3
• Molecular Mass: 291.1417
• Monoisotopic Mass: 290.02660435
• SMILES: C1(=C(NC(=O)NC1CC)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1CC
• InChI: InChI=1S/C10H15BrN2O3/c1-3-6-8(9(14)16-4-2)7(5-11)13-10(15)12-6/h6H,3-5H2,1-2H3,(H2,12,13,15)
• InChIKey: GTQZYHMJIKWHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(bromomethyl)-4-ethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-(bromomethyl)-4-ethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06654957
• PubChem SID: 164288893
• PubChem CID: 3859727

CALCULATED PROPERTIES

• Acid pKa: 12.262994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88833666
• LogD (pH = 7.4): 0.8883315
• Log P: 0.8883367
• Molar Refractivity: 63.6721 cm^3
• Polarizability: 24.207354 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%