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

• ChemBase ID: 114553
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: c1(nc(cc(n1)C)N)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(C)cc(n1)N
• InChI: InChI=1S/C11H19N5O/c1-9-8-10(12)14-11(13-9)16-4-2-15(3-5-16)6-7-17/h8,17H,2-7H2,1H3,(H2,12,13,14)
• InChIKey: NGTDUQVWAGYWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091688
• PubChem SID: 162099681
• PubChem CID: 56724715

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0699315
• LogD (pH = 7.4): -0.4535019
• Log P: -0.109515354
• Molar Refractivity: 69.0447 cm^3
• Polarizability: 25.061008 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.328

Product Information

• Purity: 95+%