6-methyl-1-(pyrimidin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 240469
• Molecular Formular: C10H8N6O
• Molecular Mass: 228.21012
• Monoisotopic Mass: 228.07595891
• SMILES: c12n(ncc1c(=O)[nH]c(n2)C)c1ncccn1
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(nc2)c1ncccn1
• InChI: InChI=1S/C10H8N6O/c1-6-14-8-7(9(17)15-6)5-13-16(8)10-11-3-2-4-12-10/h2-5H,1H3,(H,14,15,17)
• InChIKey: WMVLFSBZXDDNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(pyrimidin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-1-(pyrimidin-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1-(pyrimidin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12427457
• PubChem SID: 164296379
• PubChem CID: 43531885

CALCULATED PROPERTIES

• Acid pKa: 9.254455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29624215
• LogD (pH = 7.4): -0.3015123
• Log P: -0.29617432
• Molar Refractivity: 61.6152 cm^3
• Polarizability: 21.547735 Å^3
• Polar Surface Area: 85.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 343 - 345°C
• Hydrophobicity(logP): -1.109

Product Information

• Purity: 95%