4-[(4,6-dimethylpyrimidin-2-yl)oxy]aniline

• ChemBase ID: 29701
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: Nc1ccc(cc1)Oc1nc(cc(n1)C)C
• Canonical SMILES: Nc1ccc(cc1)Oc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3O/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
• InChIKey: TWQPYTHNDVDCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)oxy]aniline
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)oxy]aniline
• Synonyms: 4-[(4,6-Dimethylpyrimidin-2-yl)oxy]aniline

Database IDs

• MDL Number: MFCD01895360
• PubChem SID: 160993008
• PubChem CID: 767037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6528827
• LogD (pH = 7.4): 1.6624991
• Log P: 1.662623
• Molar Refractivity: 62.7925 cm^3
• Polarizability: 23.538256 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false