tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate

C36H42FN3O5Si — CID 170789306

IUPACtert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](CO[Si](C)(C)C(C)(C)C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C36H42FN3O5Si/c1-35(2,3)45-32(41)21-40-33(25-14-9-11-15-27(25)37)38-20-28(34(40)42)39-29(22-43-46(7,8)36(4,5)6)23-17-18-31-26(19-23)24-13-10-12-16-30(24)44-31/h9-20,29,39H,21-22H2,1-8H3/t29-/m1/s1
InChIKeyXNCNBCUHRCVJFI-GDLZYMKVSA-N
MW643.83 g/mol
LogP8.47
Rot. Bonds9

About tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 170789306) has the molecular formula C36H42FN3O5Si and a molecular weight of 643.83 g/mol. Its IUPAC name is tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID170789306
Molecular FormulaC36H42FN3O5Si
Molecular Weight643.83 g/mol
Exact Mass643.29
IUPAC Nametert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](CO[Si](C)(C)C(C)(C)C)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C36H42FN3O5Si/c1-35(2,3)45-32(41)21-40-33(25-14-9-11-15-27(25)37)38-20-28(34(40)42)39-29(22-43-46(7,8)36(4,5)6)23-17-18-31-26(19-23)24-13-10-12-16-30(24)44-31/h9-20,29,39H,21-22H2,1-8H3/t29-/m1/s1
InChIKeyXNCNBCUHRCVJFI-GDLZYMKVSA-N
XLogP8.47
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate (CID 170789306) is tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(-c2ccccc2F)ncc(N[C@H](CO[Si](C)(C)C(C)(C)C)c2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is XNCNBCUHRCVJFI-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H42FN3O5Si/c1-35(2,3)45-32(41)21-40-33(25-14-9-11-15-27(25)37)38-20-28(34(40)42)39-29(22-43-46(7,8)36(4,5)6)23-17-18-31-26(19-23)24-13-10-12-16-30(24)44-31/h9-20,29,39H,21-22H2,1-8H3/t29-/m1/s1.
What are the key properties of tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 643.83 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170789306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).