5-amino-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 115111
• Molecular Formular: C9H8N6O
• Molecular Mass: 216.19942
• Monoisotopic Mass: 216.07595891
• SMILES: n1(c2[nH]c(=O)cc(n2)C)c(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C9H8N6O/c1-5-2-7(16)14-9(13-5)15-8(11)6(3-10)4-12-15/h2,4H,11H2,1H3,(H,13,14,16)
• InChIKey: MZVUEGXODZWHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-amino-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1{H}-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09276837
• PubChem SID: 162101245
• PubChem CID: 700956

CALCULATED PROPERTIES

• Acid pKa: 10.222089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8391565
• LogD (pH = 7.4): -0.83961546
• Log P: -0.839035
• Molar Refractivity: 68.6855 cm^3
• Polarizability: 20.364132 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.66394

Product Information

• Purity: 95+%