5-chloro-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 804336
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: c1(c(nc(nc1C)N)C)Cl
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Cl
• InChI: InChI=1S/C6H8ClN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: VTEZMQSDNUMMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-4,6-dimethylpyrimidin-2-amine
• Synonyms: 5-CHLORO-4,6-DIMETHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 7749-61-3

CALCULATED PROPERTIES

• Acid pKa: 16.930794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7231385
• LogD (pH = 7.4): 0.7658078
• Log P: 0.76638055
• Molar Refractivity: 41.3565 cm^3
• Polarizability: 15.134017 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%