2-[4-chloro-6-(propan-2-yl)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 803860
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: C(Cc1nc(cc(n1)C(C)C)Cl)N
• Canonical SMILES: NCCc1nc(cc(n1)Cl)C(C)C
• InChI: InChI=1S/C9H14ClN3/c1-6(2)7-5-8(10)13-9(12-7)3-4-11/h5-6H,3-4,11H2,1-2H3
• InChIKey: OFPXFTCJEINKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-6-(propan-2-yl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-(4-chloro-6-isopropylpyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-CHLORO-6-ISOPROPYLPYRIMIDIN-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0501584
• LogD (pH = 7.4): 0.11001426
• Log P: 2.079957
• Molar Refractivity: 55.0648 cm^3
• Polarizability: 21.055048 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%