4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine

C30H24F6N4O5 — CID 175565818

About 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine

4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine (PubChem CID 175565818) has the molecular formula C30H24F6N4O5 and a molecular weight of 634.53 g/mol. Its IUPAC name is 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine
• PubChem CID: 175565818
• Molecular Formula: C30H24F6N4O5
• Molecular Weight: 634.53 g/mol
• Exact Mass: 634.17
• IUPAC Name: 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine
• SMILES: FC(F)(F)c1ccc(C(OC(c2ccc(C(F)(F)F)c(C3OCCO3)c2)c2ccncn2)c2ccncn2)cc1C1OCCO1
• InChI: InChI=1S/C30H24F6N4O5/c31-29(32,33)21-3-1-17(13-19(21)27-41-9-10-42-27)25(23-5-7-37-15-39-23)45-26(24-6-8-38-16-40-24)18-2-4-22(30(34,35)36)20(14-18)28-43-11-12-44-28/h1-8,13-16,25-28H,9-12H2
• InChIKey: MTASPYMTMLYTCI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 97.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.53
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine?

The IUPAC name of 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine (CID 175565818) is 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine.

What is the SMILES notation for 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine?

The canonical SMILES for 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine is FC(F)(F)c1ccc(C(OC(c2ccc(C(F)(F)F)c(C3OCCO3)c2)c2ccncn2)c2ccncn2)cc1C1OCCO1.

What is the InChIKey of 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine?

The InChIKey is MTASPYMTMLYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O5/c31-29(32,33)21-3-1-17(13-19(21)27-41-9-10-42-27)25(23-5-7-37-15-39-23)45-26(24-6-8-38-16-40-24)18-2-4-22(30(34,35)36)20(14-18)28-43-11-12-44-28/h1-8,13-16,25-28H,9-12H2.

What are the key properties of 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine?

4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine has a molecular weight of 634.53 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine is sourced from PubChem (CID 175565818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).