6-amino-2-(4-benzylpiperidin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60984
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O/c17-14-11-15(21)19-16(18-14)20-8-6-13(7-9-20)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H3,17,18,19,21)
• InChIKey: PTMJNRYBRWCEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(4-benzylpiperidin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(4-benzylpiperidin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-(4-benzylpiperidin-1-yl)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11058061
• PubChem SID: 162026725
• PubChem CID: 28688786

CALCULATED PROPERTIES

• Acid pKa: 11.271861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7423031
• LogD (pH = 7.4): 1.9648914
• Log P: 1.9686812
• Molar Refractivity: 92.5404 cm^3
• Polarizability: 31.175014 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false