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

• ChemBase ID: 232697
• Molecular Formular: C12H13BrN2O3S
• Molecular Mass: 345.21222
• Monoisotopic Mass: 343.98302529
• SMILES: C1(=C(NC(=O)NC1c1sccc1)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1c1cccs1
• InChI: InChI=1S/C12H13BrN2O3S/c1-2-18-11(16)9-7(6-13)14-12(17)15-10(9)8-4-3-5-19-8/h3-5,10H,2,6H2,1H3,(H2,14,15,17)
• InChIKey: IKBCZZXKROFYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15139-62-5
• MDL Number: MFCD04623491
• PubChem SID: 164288607
• PubChem CID: 3467676

CALCULATED PROPERTIES

• Acid pKa: 12.000462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6463608
• LogD (pH = 7.4): 1.6463512
• Log P: 1.6463609
• Molar Refractivity: 75.902 cm^3
• Polarizability: 28.792742 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.624

Product Information

• Purity: 95%