3-[(4,6-dimethylpyrimidin-2-yl)amino]phenol

• ChemBase ID: 312082
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3O/c1-8-6-9(2)14-12(13-8)15-10-4-3-5-11(16)7-10/h3-7,16H,1-2H3,(H,13,14,15)
• InChIKey: HLDRMBWIBILLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
• Synonyms: 3-[(4,6-dimethyl-2-pyrimidinyl)amino]phenol

Database IDs

• CAS Number: 81261-83-8
• MDL Number: MFCD01872025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1156352
• LogD (pH = 7.4): 2.1249375
• Log P: 2.1276224
• Molar Refractivity: 62.3184 cm^3
• Polarizability: 23.39867 Å^3
• Polar Surface Area: 58.04 Å^2