ethyl 6-(chloromethyl)-4-[2-(difluoromethoxy)phenyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 252330
• Molecular Formular: C15H15ClF2N2O4
• Molecular Mass: 360.7404064
• Monoisotopic Mass: 360.06884109
• SMILES: C1(=C(NC(=O)NC1c1c(OC(F)F)cccc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccccc1OC(F)F
• InChI: InChI=1S/C15H15ClF2N2O4/c1-2-23-13(21)11-9(7-16)19-15(22)20-12(11)8-5-3-4-6-10(8)24-14(17)18/h3-6,12,14H,2,7H2,1H3,(H2,19,20,22)
• InChIKey: IGNOFDUGPADPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)-4-[2-(difluoromethoxy)phenyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(chloromethyl)-6-[2-(difluoromethoxy)phenyl]-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-(chloromethyl)-4-[2-(difluoromethoxy)phenyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD08444290
• PubChem SID: 164308240
• PubChem CID: 16227170

CALCULATED PROPERTIES

• Acid pKa: 11.266675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3170705
• LogD (pH = 7.4): 2.317019
• Log P: 2.3170712
• Molar Refractivity: 82.5007 cm^3
• Polarizability: 31.265005 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%