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

• ChemBase ID: 59573
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(c2c(OC)cccc2)ccnc1N
• Canonical SMILES: COc1ccccc1c1ccnc(n1)N
• InChI: InChI=1S/C11H11N3O/c1-15-10-5-3-2-4-8(10)9-6-7-13-11(12)14-9/h2-7H,1H3,(H2,12,13,14)
• InChIKey: GMHGBRATJJXDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07381837
• PubChem SID: 162064336
• PubChem CID: 21146211

CALCULATED PROPERTIES

• Acid pKa: 16.472775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7681835
• LogD (pH = 7.4): 1.7749134
• Log P: 1.775
• Molar Refractivity: 58.5961 cm^3
• Polarizability: 23.1624 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