[2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane

C29H42F2N6O3Si — CID 56593829

About [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane

[2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 56593829) has the molecular formula C29H42F2N6O3Si and a molecular weight of 588.78 g/mol. Its IUPAC name is [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 56593829
• Molecular Formula: C29H42F2N6O3Si
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.31
• IUPAC Name: [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1)(C(C)C)C(C)C
• InChI: InChI=1S/C29H42F2N6O3Si/c1-19(2)41(20(3)4,21(5)6)40-23-9-7-8-22-26(23)34-28(27(30)31)37(22)29-32-24(35-10-14-38-15-11-35)18-25(33-29)36-12-16-39-17-13-36/h7-9,18-21,27H,10-17H2,1-6H3
• InChIKey: KDGRZEJKDXYKGY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 77.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane (CID 56593829) is [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1)(C(C)C)C(C)C.

What is the InChIKey of [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is KDGRZEJKDXYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N6O3Si/c1-19(2)41(20(3)4,21(5)6)40-23-9-7-8-22-26(23)34-28(27(30)31)37(22)29-32-24(35-10-14-38-15-11-35)18-25(33-29)36-12-16-39-17-13-36/h7-9,18-21,27H,10-17H2,1-6H3.

What are the key properties of [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane?

[2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 588.78 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(difluoromethyl)-1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 56593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).