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

• ChemBase ID: 60986
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C10H16N4O/c1-7-3-2-4-14(6-7)10-12-8(11)5-9(15)13-10/h5,7H,2-4,6H2,1H3,(H3,11,12,13,15)
• InChIKey: MJZFRRUTCMKNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058059
• PubChem SID: 162026727
• PubChem CID: 25249518

CALCULATED PROPERTIES

• Acid pKa: 11.271472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.516716E-4
• LogD (pH = 7.4): 0.45767763
• Log P: 0.46826226
• Molar Refractivity: 67.7674 cm^3
• Polarizability: 21.67968 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