5-chloro-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 804330
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: c1(c(ncnc1C(C)C)N)Cl
• Canonical SMILES: CC(c1ncnc(c1Cl)N)C
• InChI: InChI=1S/C7H10ClN3/c1-4(2)6-5(8)7(9)11-3-10-6/h3-4H,1-2H3,(H2,9,10,11)
• InChIKey: ALSQWSBAJRCKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-6-isopropylpyrimidin-4-amine
• Synonyms: 5-CHLORO-6-ISOPROPYLPYRIMIDIN-4-AMINE

CALCULATED PROPERTIES

• Acid pKa: 19.202005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6411046
• LogD (pH = 7.4): 1.7918882
• Log P: 1.794204
• Molar Refractivity: 46.3339 cm^3
• Polarizability: 17.05122 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%