5-chloro-6-methylpyrimidin-4-amine

• ChemBase ID: 804012
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(c(ncnc1C)N)Cl
• Canonical SMILES: Clc1c(C)ncnc1N
• InChI: InChI=1S/C5H6ClN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)
• InChIKey: LTRUFLKTFQXHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13040-89-6

CALCULATED PROPERTIES

• Acid pKa: 19.26107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2703495
• LogD (pH = 7.4): 0.5457004
• Log P: 0.5506819
• Molar Refractivity: 37.1325 cm^3
• Polarizability: 13.396821 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%