5-(4-methoxyphenyl)pyrimidin-2-amine

• ChemBase ID: 66392
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: Nc1ncc(cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnc(nc1)N
• InChI: InChI=1S/C11H11N3O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3,(H2,12,13,14)
• InChIKey: PKSSRSRVRREPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)pyrimidin-2-amine
• Synonyms: 5-(4-Methoxyphenyl)pyrimidin-2-ylamine

Database IDs

• CAS Number: 31408-47-6
• MDL Number: MFCD05864795
• PubChem SID: 162032130
• PubChem CID: 44558590

CALCULATED PROPERTIES

• Acid pKa: 16.855682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3871807
• LogD (pH = 7.4): 1.3891248
• Log P: 1.3891497
• Molar Refractivity: 58.9681 cm^3
• Polarizability: 23.153067 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

Product Information

• Purity: 95+%; 97%