6-[5-chloro-2-(propan-2-yloxy)phenyl]pyrimidin-4-amine

• ChemBase ID: 319473
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1(c2cc(ncn2)N)c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1c1ncnc(c1)N)Cl)C
• InChI: InChI=1S/C13H14ClN3O/c1-8(2)18-12-4-3-9(14)5-10(12)11-6-13(15)17-7-16-11/h3-8H,1-2H3,(H2,15,16,17)
• InChIKey: PVWWCHVYFAUCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-chloro-2-(propan-2-yloxy)phenyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(5-chloro-2-isopropoxyphenyl)pyrimidin-4-amine
• Synonyms: 6-(5-chloro-2-isopropoxyphenyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.046698
• LogD (pH = 7.4): 3.067823
• Log P: 3.068099
• Molar Refractivity: 72.9358 cm^3
• Polarizability: 28.68332 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.33
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3