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

• ChemBase ID: 252190
• Molecular Formular: C12H13ClN2O3S
• Molecular Mass: 300.76122
• Monoisotopic Mass: 300.03354097
• SMILES: C1(=C(NC(=O)NC1c1sccc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCl)NC(=O)NC1c1cccs1
• InChI: InChI=1S/C12H13ClN2O3S/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: BGOLZRZGCKDMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08245256
• PubChem SID: 164308100
• PubChem CID: 16227116

CALCULATED PROPERTIES

• Acid pKa: 12.004627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4608655
• LogD (pH = 7.4): 1.4608561
• Log P: 1.4608656
• Molar Refractivity: 72.9185 cm^3
• Polarizability: 27.825407 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%