4-[(4,6-dimethylpyrimidin-2-yl)amino](2H4)phenol

• ChemBase ID: 171248
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(Nc2ccc(cc2)O)nc(cc(n1)C)C
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15)
• InChIKey: NUWWAHKTVOVTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)amino](^2H₄)phenol
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)amino](^2H₄)phenol
• Synonyms: 2-(4-Hydroxyanilino)-4,6-dimethylpyrimidine-d4; 4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenol-d4; 4'-Hydroxy Pyrimethanil-d4

Database IDs

• PubChem SID: 164227158
• PubChem CID: 71749320

CALCULATED PROPERTIES

• Acid pKa: 10.232264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.115227
• LogD (pH = 7.4): 2.1268287
• Log P: 2.1276224
• Molar Refractivity: 62.3184 cm^3
• Polarizability: 23.42006 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 177-180°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H953207

4’-Hydroxy Pyrimethanil is a labelled metabolite of the pesticide Pyrimethanil (P997250).

REFERENCES

• Environmental Protection Agency EPA: Fed. Reg., 69, 52434 (2004)