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

• ChemBase ID: 117908
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(c2[nH]c(=O)cc(n2)C)c(cc(n1)C)N
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1nc(cc1N)C
• InChI: InChI=1S/C9H11N5O/c1-5-4-8(15)12-9(11-5)14-7(10)3-6(2)13-14/h3-4H,10H2,1-2H3,(H,11,12,15)
• InChIKey: JFLSJNRYOJXQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108812
• PubChem SID: 162090824
• PubChem CID: 12735753

CALCULATED PROPERTIES

• Acid pKa: 10.834137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57056576
• LogD (pH = 7.4): -0.56398886
• Log P: -0.563761
• Molar Refractivity: 67.5554 cm^3
• Polarizability: 20.24984 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.02494

Product Information

• Purity: 95+%