tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane

C17H25FN4O3SSi — CID 140771465

IUPACtert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane
SMILESC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C17H25FN4O3SSi/c1-12(26(23,24)16-19-8-7-9-20-16)14(15-21-10-13(18)11-22-15)25-27(5,6)17(2,3)4/h7-12,14H,1-6H3/t12-,14+/m0/s1
InChIKeyQCTWOZUAWLHMGH-GXTWGEPZSA-N
MW412.56 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane

tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane (PubChem CID 140771465) has the molecular formula C17H25FN4O3SSi and a molecular weight of 412.56 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane
PubChem CID140771465
Molecular FormulaC17H25FN4O3SSi
Molecular Weight412.56 g/mol
Exact Mass412.14
IUPAC Nametert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane
SMILESC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C17H25FN4O3SSi/c1-12(26(23,24)16-19-8-7-9-20-16)14(15-21-10-13(18)11-22-15)25-27(5,6)17(2,3)4/h7-12,14H,1-6H3/t12-,14+/m0/s1
InChIKeyQCTWOZUAWLHMGH-GXTWGEPZSA-N
XLogP3.33
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane (CID 140771465) is tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane is C[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ncc(F)cn1)S(=O)(=O)c1ncccn1.
What is the InChIKey of tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane?
The InChIKey is QCTWOZUAWLHMGH-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H25FN4O3SSi/c1-12(26(23,24)16-19-8-7-9-20-16)14(15-21-10-13(18)11-22-15)25-27(5,6)17(2,3)4/h7-12,14H,1-6H3/t12-,14+/m0/s1.
What are the key properties of tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane?
tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane has a molecular weight of 412.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropoxy]-dimethylsilane is sourced from PubChem (CID 140771465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).