4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-(propan-2-yl)phenol

• ChemBase ID: 799454
• Molecular Formular: C13H15IN4O2
• Molecular Mass: 386.18827
• Monoisotopic Mass: 386.02397374
• SMILES: c1(c(cc(c(c1)C(C)C)Oc1c(nc(nc1)N)N)I)O
• Canonical SMILES: Nc1ncc(c(n1)N)Oc1cc(I)c(cc1C(C)C)O
• InChI: InChI=1S/C13H15IN4O2/c1-6(2)7-3-9(19)8(14)4-10(7)20-11-5-17-13(16)18-12(11)15/h3-6,19H,1-2H3,(H4,15,16,17,18)
• InChIKey: QHEAZCABDDLXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-(propan-2-yl)phenol
• IUPAC Traditional name: 4-[(2,4-diaminopyrimidin-5-yl)oxy]-2-iodo-5-isopropylphenol
• Synonyms: 4-(2,4-diaminopyrimidin-5-yloxy)-2-iodo-5-isopropylphenol

Database IDs

• CAS Number: 865304-65-0

CALCULATED PROPERTIES

• Acid pKa: 8.637032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9593395
• LogD (pH = 7.4): 2.9245157
• Log P: 2.9213166
• Molar Refractivity: 88.1576 cm^3
• Polarizability: 32.42428 Å^3
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%