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

• ChemBase ID: 115522
• Molecular Formular: C11H15N5O
• Molecular Mass: 233.2697
• Monoisotopic Mass: 233.12766013
• SMILES: n1(c2[nH]c(=O)cc(n2)CCC)c(cc(n1)C)N
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)n1nc(cc1N)C
• InChI: InChI=1S/C11H15N5O/c1-3-4-8-6-10(17)14-11(13-8)16-9(12)5-7(2)15-16/h5-6H,3-4,12H2,1-2H3,(H,13,14,17)
• InChIKey: VAKSWEIXCMUADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-6-propylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986605
• PubChem SID: 162100087
• PubChem CID: 33677636

CALCULATED PROPERTIES

• Acid pKa: 10.832179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3964475
• LogD (pH = 7.4): 0.40310058
• Log P: 0.4033301
• Molar Refractivity: 76.6804 cm^3
• Polarizability: 23.912497 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.89206

Product Information

• Purity: 95+%