5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 60838
• Molecular Formular: C10H10N6
• Molecular Mass: 214.2266
• Monoisotopic Mass: 214.09669435
• SMILES: c1c(nc(nc1C)n1c(c(cn1)C#N)N)C
• Canonical SMILES: N#Cc1cnn(c1N)c1nc(C)cc(n1)C
• InChI: InChI=1S/C10H10N6/c1-6-3-7(2)15-10(14-6)16-9(12)8(4-11)5-13-16/h3,5H,12H2,1-2H3
• InChIKey: WQQKULDQYMETRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD02690816
• PubChem SID: 162026579
• PubChem CID: 2317988

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1934748
• LogD (pH = 7.4): 0.19354072
• Log P: 0.19354157
• Molar Refractivity: 59.8883 cm^3
• Polarizability: 21.48371 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false