2-amino-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase ID: 62359
• Molecular Formular: C9H16Cl2N4O
• Molecular Mass: 267.15554
• Monoisotopic Mass: 266.07011651
• SMILES: n1c(nc(cc1O)C1CNCCC1)N.Cl.Cl
• Canonical SMILES: Oc1cc(nc(n1)N)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C9H14N4O.2ClH/c10-9-12-7(4-8(14)13-9)6-2-1-3-11-5-6;;/h4,6,11H,1-3,5H2,(H3,10,12,13,14);2*1H
• InChIKey: IRWVSCPEZJBRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC Traditional name: 2-amino-6-(piperidin-3-yl)pyrimidin-4-ol dihydrochloride
• Synonyms: 2-Amino-6-piperidin-3-yl-pyrimidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621921
• PubChem SID: 162028098
• PubChem CID: 71298685

CALCULATED PROPERTIES

• Acid pKa: 13.112384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6114666
• LogD (pH = 7.4): -1.6401267
• Log P: 0.58134323
• Molar Refractivity: 54.5322 cm^3
• Polarizability: 20.228312 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false