1-(4,6-dimethylpyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 279862
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(nc(cc1N)c1occc1)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(cc1N)c1ccco1
• InChI: InChI=1S/C13H13N5O/c1-8-6-9(2)16-13(15-8)18-12(14)7-10(17-18)11-4-3-5-19-11/h3-7H,14H2,1-2H3
• InChIKey: HZPLGPYCWZYINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(4,6-dimethylpyrimidin-2-yl)-5-(furan-2-yl)pyrazol-3-amine
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-furyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08444993
• PubChem SID: 164335772
• PubChem CID: 16228418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4307232
• LogD (pH = 7.4): 1.4307672
• Log P: 1.4307677
• Molar Refractivity: 71.3218 cm^3
• Polarizability: 27.44325 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%