tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate

C33H41N5O5Si — CID 176891349

About tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate

tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate (PubChem CID 176891349) has the molecular formula C33H41N5O5Si and a molecular weight of 615.81 g/mol. Its IUPAC name is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
• PubChem CID: 176891349
• Molecular Formula: C33H41N5O5Si
• Molecular Weight: 615.81 g/mol
• Exact Mass: 615.29
• IUPAC Name: tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
• SMILES: C[C@@H](Nc1cnc(-c2cnn(COCC[Si](C)(C)C)c2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C33H41N5O5Si/c1-22(23-12-13-29-26(16-23)25-10-8-9-11-28(25)42-29)36-27-18-34-31(38(32(27)40)20-30(39)43-33(2,3)4)24-17-35-37(19-24)21-41-14-15-44(5,6)7/h8-13,16-19,22,36H,14-15,20-21H2,1-7H3/t22-/m1/s1
• InChIKey: FLVRSKPXNVNYSS-JOCHJYFZSA-N
• XLogP: 6.83
• TPSA: 113.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.81
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate (CID 176891349) is tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate is C[C@@H](Nc1cnc(-c2cnn(COCC[Si](C)(C)C)c2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1.

What is the InChIKey of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?

The InChIKey is FLVRSKPXNVNYSS-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H41N5O5Si/c1-22(23-12-13-29-26(16-23)25-10-8-9-11-28(25)42-29)36-27-18-34-31(38(32(27)40)20-30(39)43-33(2,3)4)24-17-35-37(19-24)21-41-14-15-44(5,6)7/h8-13,16-19,22,36H,14-15,20-21H2,1-7H3/t22-/m1/s1.

What are the key properties of tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate?

tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate has a molecular weight of 615.81 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate is sourced from PubChem (CID 176891349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).