2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 117932
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)nc(cc1N)C1CC1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)n1nc(cc1N)C1CC1
• InChI: InChI=1S/C13H17N5O/c1-3-9-7(2)15-13(16-12(9)19)18-11(14)6-10(17-18)8-4-5-8/h6,8H,3-5,14H2,1-2H3,(H,15,16,19)
• InChIKey: LODYXPXGCYNKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(5-amino-3-cyclopropylpyrazol-1-yl)-5-ethyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(5-amino-3-cyclopropyl-1H-pyrazol-1-yl)-5-ethyl-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD16631893
• PubChem SID: 162089656
• PubChem CID: 45497546

CALCULATED PROPERTIES

• Acid pKa: 10.779886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0521947
• LogD (pH = 7.4): 1.055944
• Log P: 1.0561544
• Molar Refractivity: 83.9127 cm^3
• Polarizability: 26.86159 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.05806

Product Information

• Purity: 95+%