3-({5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl}amino)phenol

• ChemBase ID: 53220
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1c(cc(cc1)Nc1ncc(cn1)Oc1cccc(c1)N(C)C)O
• Canonical SMILES: Oc1cccc(c1)Nc1ncc(cn1)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C18H18N4O2/c1-22(2)14-6-4-8-16(10-14)24-17-11-19-18(20-12-17)21-13-5-3-7-15(23)9-13/h3-12,23H,1-2H3,(H,19,20,21)
• InChIKey: MFPAAKZZUIRMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl}amino)phenol
• IUPAC Traditional name: 3-({5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl}amino)phenol
• Synonyms: 3-(5-(3-(Dimethylamino)phenoxy)pyrimidin-2-ylamino)phenol

Database IDs

• CAS Number: 956128-01-1
• MDL Number: MFCD14708243
• PubChem SID: 162057983
• PubChem CID: 46835756

CALCULATED PROPERTIES

• Acid pKa: 9.63098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4662483
• LogD (pH = 7.4): 3.4705954
• Log P: 3.473213
• Molar Refractivity: 93.8048 cm^3
• Polarizability: 35.024864 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%