3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol

C22H40FN3O5Si — CID 151882012

IUPAC3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)OCc1ccnc(N2CCC(F)(COCCOCC(O)CO)CC2)n1
InChIInChI=1S/C22H40FN3O5Si/c1-21(2,3)32(4,5)31-15-18-6-9-24-20(25-18)26-10-7-22(23,8-11-26)17-30-13-12-29-16-19(28)14-27/h6,9,19,27-28H,7-8,10-17H2,1-5H3
InChIKeySOXQDYLZTWBTCA-UHFFFAOYSA-N
MW473.66 g/mol
LogP2.69
Rot. Bonds12

About 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol

3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol (PubChem CID 151882012) has the molecular formula C22H40FN3O5Si and a molecular weight of 473.66 g/mol. Its IUPAC name is 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol
PubChem CID151882012
Molecular FormulaC22H40FN3O5Si
Molecular Weight473.66 g/mol
Exact Mass473.27
IUPAC Name3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)OCc1ccnc(N2CCC(F)(COCCOCC(O)CO)CC2)n1
InChIInChI=1S/C22H40FN3O5Si/c1-21(2,3)32(4,5)31-15-18-6-9-24-20(25-18)26-10-7-22(23,8-11-26)17-30-13-12-29-16-19(28)14-27/h6,9,19,27-28H,7-8,10-17H2,1-5H3
InChIKeySOXQDYLZTWBTCA-UHFFFAOYSA-N
XLogP2.69
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[2-[(2R)-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]morpholin-4-yl]pyrimidin-4-yl]methoxy]-dimethylsilane
CID 154608132
tert-butyl-dimethyl-[[2-[(2S)-2-(2-prop-2-enoxyethoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methoxy]silane
CID 154608321
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-3,3-difluorocyclobutan-1-ol
CID 154620683
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]cyclobutan-1-ol
CID 150333983
(2R)-1-(2,2-dimethylpropoxy)-3-[4-[5-[4-[4-(2,2-dimethylpropoxy)pyrimidin-2-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazin-1-yl]propan-2-ol
CID 138657280
tert-butyl-[[2-[(4S)-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-methylcyclohexen-1-yl]pyrimidin-4-yl]methoxy]-dimethylsilane
CID 150467451
1-(furan-2-ylmethoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3852420
[(1R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-1-methylcyclohex-3-en-1-yl]methanol
CID 154608214
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
2-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl]ethanol
CID 150670696
[2-(azepan-1-yl)pyrimidin-4-yl]methanol
CID 62749376
[1-[4-(hydroxymethyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 155045808

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol (CID 151882012) is 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol is CC(C)(C)[Si](C)(C)OCc1ccnc(N2CCC(F)(COCCOCC(O)CO)CC2)n1.
What is the InChIKey of 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol?
The InChIKey is SOXQDYLZTWBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40FN3O5Si/c1-21(2,3)32(4,5)31-15-18-6-9-24-20(25-18)26-10-7-22(23,8-11-26)17-30-13-12-29-16-19(28)14-27/h6,9,19,27-28H,7-8,10-17H2,1-5H3.
What are the key properties of 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol?
3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol has a molecular weight of 473.66 g/mol, XLogP of 2.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methoxy]ethoxy]propane-1,2-diol is sourced from PubChem (CID 151882012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).