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

• ChemBase ID: 114598
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(nc(cc(n1)C)NC)N1CCN(C(=O)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H19N5O/c1-9-8-11(13-3)15-12(14-9)17-6-4-16(5-7-17)10(2)18/h8H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: CGWHORIPELATPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 2-(4-acetylpiperazin-1-yl)-N,6-dimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091725
• PubChem SID: 162101270
• PubChem CID: 56724752

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6653229
• LogD (pH = 7.4): -0.40321937
• Log P: 0.10918508
• Molar Refractivity: 72.517 cm^3
• Polarizability: 25.973244 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.742

Product Information

• Purity: 95+%