2-chloro-5-methoxypyrimidin-4-amine

• ChemBase ID: 293050
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: Nc1nc(Cl)ncc1OC
• Canonical SMILES: COc1cnc(nc1N)Cl
• InChI: InChI=1S/C5H6ClN3O/c1-10-3-2-8-5(6)9-4(3)7/h2H,1H3,(H2,7,8,9)
• InChIKey: ORUMXWAUZBTDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxypyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-methoxypyrimidin-4-amine
• Synonyms: 2-Chloro-5-methoxypyrimidin-4-amine

Database IDs

• CAS Number: 99979-77-8
• MDL Number: MFCD17169913
• PubChem SID: 180678581
• PubChem CID: 56949538

CALCULATED PROPERTIES

• Acid pKa: 18.527365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5658599
• LogD (pH = 7.4): 0.5661425
• Log P: 0.56614614
• Molar Refractivity: 39.698 cm^3
• Polarizability: 14.296603 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%