methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 255214
• Molecular Formular: C14H15ClN2O3
• Molecular Mass: 294.7335
• Monoisotopic Mass: 294.07712003
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C)CCl)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CCl)N(C(=O)NC1c1ccccc1)C
• InChI: InChI=1S/C14H15ClN2O3/c1-17-10(8-15)11(13(18)20-2)12(16-14(17)19)9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,16,19)
• InChIKey: RGVQYRBRALOHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: methyl 6-(chloromethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09971489
• PubChem SID: 164311124
• PubChem CID: 42948577

CALCULATED PROPERTIES

• Acid pKa: 12.36767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4148523
• LogD (pH = 7.4): 1.4148482
• Log P: 1.4148524
• Molar Refractivity: 76.1767 cm^3
• Polarizability: 29.073141 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%