N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide

C25H33F3N4O6Si — CID 88873104

About N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide

N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide (PubChem CID 88873104) has the molecular formula C25H33F3N4O6Si and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
• PubChem CID: 88873104
• Molecular Formula: C25H33F3N4O6Si
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(n2cc(CNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)CC1O
• InChI: InChI=1S/C25H33F3N4O6Si/c1-24(2,3)39(4,5)37-14-18-17(33)11-19(38-18)32-13-16(12-29-22(35)25(26,27)28)20(31-23(32)36)30-21(34)15-9-7-6-8-10-15/h6-10,13,17-19,33H,11-12,14H2,1-5H3,(H,29,35)(H,30,31,34,36)
• InChIKey: RKJTUESBOHZUMK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide (CID 88873104) is N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)OCC1OC(n2cc(CNC(=O)C(F)(F)F)c(NC(=O)c3ccccc3)nc2=O)CC1O.

What is the InChIKey of N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide?

The InChIKey is RKJTUESBOHZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O6Si/c1-24(2,3)39(4,5)37-14-18-17(33)11-19(38-18)32-13-16(12-29-22(35)25(26,27)28)20(31-23(32)36)30-21(34)15-9-7-6-8-10-15/h6-10,13,17-19,33H,11-12,14H2,1-5H3,(H,29,35)(H,30,31,34,36).

What are the key properties of N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide?

N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide has a molecular weight of 570.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 88873104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).