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

• ChemBase ID: 254043
• Molecular Formular: C16H17BrN2O3
• Molecular Mass: 365.22178
• Monoisotopic Mass: 364.04225441
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C1CC1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CBr)N(C(=O)NC1c1ccccc1)C1CC1
• InChI: InChI=1S/C16H17BrN2O3/c1-22-15(20)13-12(9-17)19(11-7-8-11)16(21)18-14(13)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,18,21)
• InChIKey: JBKGWKWOZKGXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08868547
• PubChem SID: 164309953
• PubChem CID: 16375884

CALCULATED PROPERTIES

• Acid pKa: 12.336502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.065912
• LogD (pH = 7.4): 2.0659077
• Log P: 2.0659122
• Molar Refractivity: 86.3714 cm^3
• Polarizability: 32.91195 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%