2-(2-aminobutan-2-yl)-6-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one hydrochloride

• ChemBase ID: 279309
• Molecular Formular: C12H16ClN3OS
• Molecular Mass: 285.79294
• Monoisotopic Mass: 285.07026083
• SMILES: n1c([nH]c(=O)cc1c1sccc1)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nc(cc(=O)[nH]1)c1cccs1)(N)C.Cl
• InChI: InChI=1S/C12H15N3OS.ClH/c1-3-12(2,13)11-14-8(7-10(16)15-11)9-5-4-6-17-9;/h4-7H,3,13H2,1-2H3,(H,14,15,16);1H
• InChIKey: PVOUSRUILSYGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminobutan-2-yl)-6-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-aminobutan-2-yl)-6-(thiophen-2-yl)-3H-pyrimidin-4-one hydrochloride
• Synonyms: 2-(2-aminobutan-2-yl)-6-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD20233647
• PubChem SID: 164335219
• PubChem CID: 54595235

CALCULATED PROPERTIES

• Acid pKa: 11.317027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3363713
• LogD (pH = 7.4): 0.29932746
• Log P: 1.3016247
• Molar Refractivity: 69.0136 cm^3
• Polarizability: 26.283821 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%