4-methoxy-6-phenylpyrimidin-2-amine

• ChemBase ID: 113211
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(nc(cc1OC)c1ccccc1)N
• Canonical SMILES: COc1nc(N)nc(c1)c1ccccc1
• InChI: InChI=1S/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14)
• InChIKey: NVXGRADJIFIBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-phenylpyrimidin-2-amine
• Synonyms: 4-methoxy-6-phenylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD00104986
• PubChem SID: 162097787
• PubChem CID: 676910

CALCULATED PROPERTIES

• Acid pKa: 16.085129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3194175
• LogD (pH = 7.4): 2.3687894
• Log P: 2.3694575
• Molar Refractivity: 58.9096 cm^3
• Polarizability: 23.161526 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Product Information

• Purity: 95+%