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

• ChemBase ID: 115531
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1(c2[nH]c(=O)cc(n2)CC)c(cc(n1)C)N
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)n1nc(cc1N)C
• InChI: InChI=1S/C10H13N5O/c1-3-7-5-9(16)13-10(12-7)15-8(11)4-6(2)14-15/h4-5H,3,11H2,1-2H3,(H,12,13,16)
• InChIKey: XPEUDXYKRDHTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986611
• PubChem SID: 162100358
• PubChem CID: 33677648

CALCULATED PROPERTIES

• Acid pKa: 10.832291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.04812935
• LogD (pH = 7.4): -0.04146814
• Log P: -0.04123858
• Molar Refractivity: 72.0794 cm^3
• Polarizability: 22.080084 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.45006

Product Information

• Purity: 95+%