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

• ChemBase ID: 60979
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCCCC1
• Canonical SMILES: Nc1nc([nH]c(=O)c1)N1CCCCC1
• InChI: InChI=1S/C9H14N4O/c10-7-6-8(14)12-9(11-7)13-4-2-1-3-5-13/h6H,1-5H2,(H3,10,11,12,14)
• InChIKey: JFCZKCABKZZONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06754861
• PubChem SID: 162026720
• PubChem CID: 13552349

CALCULATED PROPERTIES

• Acid pKa: 11.27191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34937912
• LogD (pH = 7.4): 0.09323582
• Log P: 0.10328943
• Molar Refractivity: 63.2958 cm^3
• Polarizability: 19.846794 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false