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

• ChemBase ID: 114569
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: c1(nc(cc(n1)C)N)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C11H17N5O/c1-8-7-10(12)14-11(13-8)16-5-3-15(4-6-16)9(2)17/h7H,3-6H2,1-2H3,(H2,12,13,14)
• InChIKey: WIECDFQXLDRAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-amino-6-methylpyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-amino-6-methylpyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-acetylpiperazin-1-yl)-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091701
• PubChem SID: 162099543
• PubChem CID: 56724728

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.993116
• LogD (pH = 7.4): -0.7668122
• Log P: -0.19251901
• Molar Refractivity: 67.0236 cm^3
• Polarizability: 24.1404 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.061

Product Information

• Purity: 95+%