2-amino-6-(4-methoxyphenyl)pyrimidin-4-ol

• ChemBase ID: 34104
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nc(nc(c1)c1ccc(cc1)OC)N)O
• Canonical SMILES: COc1ccc(cc1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C11H11N3O2/c1-16-8-4-2-7(3-5-8)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
• InChIKey: RHUOPLLLMLLDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-methoxyphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-(4-methoxyphenyl)pyrimidin-4-ol
• Synonyms: 2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD12027000
• PubChem SID: 160997411
• PubChem CID: 13550027

CALCULATED PROPERTIES

• Polar Surface Area: 81.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.9438505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0657115
• LogD (pH = 7.4): 2.0658886
• Log P: 2.0658922
• Molar Refractivity: 60.8905 cm^3
• Polarizability: 23.745863 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false