3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 28098
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)OC)nc(cc2N)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn2c1nc(C)cc2N
• InChI: InChI=1S/C15H16N4O/c1-9-8-13(16)19-15(17-9)14(10(2)18-19)11-4-6-12(20-3)7-5-11/h4-8H,16H2,1-3H3
• InChIKey: ZSCPJAUELBWVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 3-(4-Methoxyphenyl)-2,5-dimethylpyrazolo-[1,5-a]pyrimidin-7-amine

Database IDs

• MDL Number: MFCD09971982
• PubChem SID: 160991405
• PubChem CID: 17606060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6446719
• LogD (pH = 7.4): 1.6653614
• Log P: 1.6656321
• Molar Refractivity: 88.5097 cm^3
• Polarizability: 30.521687 Å^3
• Polar Surface Area: 65.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false