6-methyl-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60926
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c1([nH]c(=O)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc([nH]c(=O)c1)N1CCCC1
• InChI: InChI=1S/C9H13N3O/c1-7-6-8(13)11-9(10-7)12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,11,13)
• InChIKey: SFCBHPFIBPYUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-(pyrrolidin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Methyl-2-pyrrolidin-1-ylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02978283
• PubChem SID: 162026667
• PubChem CID: 697270

CALCULATED PROPERTIES

• Acid pKa: 11.360644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18360181
• LogD (pH = 7.4): 0.35917473
• Log P: 0.36199284
• Molar Refractivity: 51.5779 cm^3
• Polarizability: 18.69488 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false