2-[2-amino-5-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methoxy-4-propylphenol

• ChemBase ID: 182383
• Molecular Formular: C21H22BrN3O2
• Molecular Mass: 428.32228
• Monoisotopic Mass: 427.08953896
• SMILES: c1(c2c(cc(c(c2)CCC)OC)O)c(c(nc(n1)N)C)c1ccc(cc1)Br
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1nc(N)nc(c1c1ccc(cc1)Br)C
• InChI: InChI=1S/C21H22BrN3O2/c1-4-5-14-10-16(17(26)11-18(14)27-3)20-19(12(2)24-21(23)25-20)13-6-8-15(22)9-7-13/h6-11,26H,4-5H2,1-3H3,(H2,23,24,25)
• InChIKey: QLURJVULWWLLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-5-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[2-amino-5-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164238293
• PubChem CID: 5449771

CALCULATED PROPERTIES

• Acid pKa: 8.203665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.392604
• LogD (pH = 7.4): 5.3580103
• Log P: 5.4213414
• Molar Refractivity: 112.1707 cm^3
• Polarizability: 44.552795 Å^3
• Polar Surface Area: 81.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds