2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

• ChemBase ID: 120592
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(n2nc(cc2C)C)nc(cc(n1)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1cc(C)nc(n1)n1nc(cc1C)C
• InChI: InChI=1S/C17H19N5O/c1-11-10-16(19-14-5-7-15(23-4)8-6-14)20-17(18-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3,(H,18,19,20)
• InChIKey: QDEGMPXTGWEAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

Database IDs

• PubChem SID: 162214945
• PubChem CID: 662572

CALCULATED PROPERTIES

• Acid pKa: 16.823273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1523921
• LogD (pH = 7.4): 3.1533415
• Log P: 3.1533537
• Molar Refractivity: 90.6256 cm^3
• Polarizability: 33.48819 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true