5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine

C32H27F7N2O3 — CID 58383592

About 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine

5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine (PubChem CID 58383592) has the molecular formula C32H27F7N2O3 and a molecular weight of 620.57 g/mol. Its IUPAC name is 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine.

Molecular Properties

• Compound Name: 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine
• PubChem CID: 58383592
• Molecular Formula: C32H27F7N2O3
• Molecular Weight: 620.57 g/mol
• Exact Mass: 620.19
• IUPAC Name: 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine
• SMILES: CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cnc(-c5ccc(F)c(F)c5)nc4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C32H27F7N2O3/c1-2-3-4-5-18-16-42-31(43-17-18)20-11-27(36)29(28(37)12-20)32(38,39)44-22-7-8-23(25(34)13-22)21-14-40-30(41-15-21)19-6-9-24(33)26(35)10-19/h6-15,18,31H,2-5,16-17H2,1H3
• InChIKey: HRZSFYGGWRXWGH-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.57
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine?

The IUPAC name of 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine (CID 58383592) is 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine.

What is the SMILES notation for 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine?

The canonical SMILES for 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cnc(-c5ccc(F)c(F)c5)nc4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine?

The InChIKey is HRZSFYGGWRXWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F7N2O3/c1-2-3-4-5-18-16-42-31(43-17-18)20-11-27(36)29(28(37)12-20)32(38,39)44-22-7-8-23(25(34)13-22)21-14-40-30(41-15-21)19-6-9-24(33)26(35)10-19/h6-15,18,31H,2-5,16-17H2,1H3.

What are the key properties of 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine?

5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine has a molecular weight of 620.57 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine is sourced from PubChem (CID 58383592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).