1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol

C16H25BrF2N2O2Si — CID 178039176

IUPAC1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC(c1ncc(Br)cn1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C16H25BrF2N2O2Si/c1-14(2,3)24(4,5)23-12(13-20-9-11(17)10-21-13)16(18,19)15(22)7-6-8-15/h9-10,12,22H,6-8H2,1-5H3
InChIKeyAWIGMKXTRKSAQK-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.85
Rot. Bonds5

About 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol

1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol (PubChem CID 178039176) has the molecular formula C16H25BrF2N2O2Si and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol
PubChem CID178039176
Molecular FormulaC16H25BrF2N2O2Si
Molecular Weight423.37 g/mol
Exact Mass422.08
IUPAC Name1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC(c1ncc(Br)cn1)C(F)(F)C1(O)CCC1
InChIInChI=1S/C16H25BrF2N2O2Si/c1-14(2,3)24(4,5)23-12(13-20-9-11(17)10-21-13)16(18,19)15(22)7-6-8-15/h9-10,12,22H,6-8H2,1-5H3
InChIKeyAWIGMKXTRKSAQK-UHFFFAOYSA-N
XLogP4.85
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromopyrimidin-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclobutan-1-ol
CID 140746327
1-[bromo(difluoro)methyl]cyclobutan-1-ol
CID 107140237
5-bromo-2-(2-fluoropropan-2-yl)pyrimidine
CID 118138846
[1-(5-bromopyrimidin-2-yl)-3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-tert-butyl-dimethylsilane
CID 140746347
[1-(5-bromo-3-chloro-2-pyridinyl)cyclopropyl]oxy-tert-butyl-dimethylsilane
CID 156803230
1-amino-2-(5-bromopyrimidin-2-yl)-2-methylcyclohexan-1-ol
CID 142668143
[(5-bromo-2-pyridinyl)-(2,4-difluorophenyl)methoxy]-tert-butyl-dimethylsilane
CID 174313006
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
tert-butyl-dimethyl-[(E,2S)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]oxysilane
CID 10980030
5-bromo-N-(2,2-difluoropropyl)pyrimidin-2-amine
CID 126993043
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
[6-(5-bromo-2-pyridinyl)naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 58257410

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol?
The IUPAC name of 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol (CID 178039176) is 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol is CC(C)(C)[Si](C)(C)OC(c1ncc(Br)cn1)C(F)(F)C1(O)CCC1.
What is the InChIKey of 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol?
The InChIKey is AWIGMKXTRKSAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrF2N2O2Si/c1-14(2,3)24(4,5)23-12(13-20-9-11(17)10-21-13)16(18,19)15(22)7-6-8-15/h9-10,12,22H,6-8H2,1-5H3.
What are the key properties of 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol?
1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol has a molecular weight of 423.37 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromopyrimidin-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]cyclobutan-1-ol is sourced from PubChem (CID 178039176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).