1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 60927
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCCC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC1
• InChI: InChI=1S/C11H15N3O/c1-8-10(9(2)15)7-12-11(13-8)14-5-3-4-6-14/h7H,3-6H2,1-2H3
• InChIKey: MUABHHFBBZHHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]ethanone
• Synonyms: 1-(4-Methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-ethanone

Database IDs

• MDL Number: MFCD08131971
• PubChem SID: 162026668
• PubChem CID: 12427960

CALCULATED PROPERTIES

• Acid pKa: 15.755926
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93003666
• LogD (pH = 7.4): 0.9313635
• Log P: 0.9313805
• Molar Refractivity: 59.6322 cm^3
• Polarizability: 21.824726 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false