5-chloro-4-methoxy-6-methylpyrimidin-2-amine

• ChemBase ID: 804334
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(c(nc(nc1C)N)OC)Cl
• Canonical SMILES: COc1nc(N)nc(c1Cl)C
• InChI: InChI=1S/C6H8ClN3O/c1-3-4(7)5(11-2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: RDIQPZHNURKTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxy-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-4-methoxy-6-methylpyrimidin-2-amine
• Synonyms: 5-CHLORO-4-METHOXY-6-METHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 7749-54-4

CALCULATED PROPERTIES

• Acid pKa: 16.429832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9847173
• LogD (pH = 7.4): 1.0705813
• Log P: 1.0717967
• Molar Refractivity: 43.5417 cm^3
• Polarizability: 15.96367 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%