2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 114585
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: c1(nc(cc(n1)C)NC)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C12H21N5O/c1-10-9-11(13-2)15-12(14-10)17-5-3-16(4-6-17)7-8-18/h9,18H,3-8H2,1-2H3,(H,13,14,15)
• InChIKey: VSVSCDQVENTBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethanol

Database IDs

• MDL Number: MFCD21091715
• PubChem SID: 162100014
• PubChem CID: 56724742

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7064645
• LogD (pH = 7.4): -0.12478713
• Log P: 0.19218872
• Molar Refractivity: 74.5381 cm^3
• Polarizability: 26.896736 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.009

Product Information

• Purity: 95+%