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

• ChemBase ID: 115113
• Molecular Formular: C10H10N6O
• Molecular Mass: 230.226
• Monoisotopic Mass: 230.09160897
• SMILES: n1(c2[nH]c(=O)cc(n2)CC)c(c(cn1)C#N)N
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)n1ncc(c1N)C#N
• InChI: InChI=1S/C10H10N6O/c1-2-7-3-8(17)15-10(14-7)16-9(12)6(4-11)5-13-16/h3,5H,2,12H2,1H3,(H,14,15,17)
• InChIKey: ADLXDOKHORVLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652864
• PubChem SID: 162100291
• PubChem CID: 33676536

CALCULATED PROPERTIES

• Acid pKa: 10.220241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31663877
• LogD (pH = 7.4): -0.3170956
• Log P: -0.31651255
• Molar Refractivity: 73.2095 cm^3
• Polarizability: 22.189325 Å^3
• Polar Surface Area: 109.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.18894

Product Information

• Purity: 95+%