4,6-dichloro-5-[4-(hexyloxy)phenyl]-2-(4-pentylphenyl)pyrimidine

• ChemBase ID: 84905
• Molecular Formular: C27H32Cl2N2O
• Molecular Mass: 471.46178
• Monoisotopic Mass: 470.18916901
• SMILES: n1c(c(c(nc1c1ccc(cc1)CCCCC)Cl)c1ccc(cc1)OCCCCCC)Cl
• Canonical SMILES: CCCCCCOc1ccc(cc1)c1c(Cl)nc(nc1Cl)c1ccc(cc1)CCCCC
• InChI: InChI=1S/C27H32Cl2N2O/c1-3-5-7-9-19-32-23-17-15-21(16-18-23)24-25(28)30-27(31-26(24)29)22-13-11-20(12-14-22)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3
• InChIKey: KGPIVAGQBBNDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-[4-(hexyloxy)phenyl]-2-(4-pentylphenyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-[4-(hexyloxy)phenyl]-2-(4-pentylphenyl)pyrimidine
• Synonyms: 4,6-dichloro-5-[4-(hexyloxy)phenyl]-2-(4-pentylphenyl)pyrimidine

Database IDs

• MDL Number: MFCD00831816
• PubChem SID: 162072021
• PubChem CID: 2794980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.8585825
• LogD (pH = 7.4): 9.8585825
• Log P: 9.8585825
• Molar Refractivity: 147.9858 cm^3
• Polarizability: 54.537113 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false