2-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 66596
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: C(CN1CCN(CC1)c1nc(nc(c1)N)C)O
• Canonical SMILES: OCCN1CCN(CC1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C11H19N5O/c1-9-13-10(12)8-11(14-9)16-4-2-15(3-5-16)6-7-17/h8,17H,2-7H2,1H3,(H2,12,13,14)
• InChIKey: WTWUJVVJDKVQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(6-Amino-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanol

Database IDs

• CAS Number: 914347-48-1
• MDL Number: MFCD08275728
• PubChem SID: 162032333
• PubChem CID: 29942170

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5479574
• LogD (pH = 7.4): -0.6042167
• Log P: 0.364561
• Molar Refractivity: 69.4451 cm^3
• Polarizability: 25.058264 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%