3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C21H29F3N2O6Si — CID 139611645

IUPAC3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(C)=O)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H29F3N2O6Si/c1-8-9-30-15-10-17(32-16(15)12-31-33(6,7)20(3,4)5)25-11-14(21(22,23)24)18(28)26(13(2)27)19(25)29/h1,11,15-17H,9-10,12H2,2-7H3/t15-,16+,17+/m0/s1
InChIKeyDTCVIUYMKDWXLX-GVDBMIGSSA-N
MW490.55 g/mol
LogP3.02
Rot. Bonds6

About 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611645) has the molecular formula C21H29F3N2O6Si and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139611645
Molecular FormulaC21H29F3N2O6Si
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Name3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(C)=O)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H29F3N2O6Si/c1-8-9-30-15-10-17(32-16(15)12-31-33(6,7)20(3,4)5)25-11-14(21(22,23)24)18(28)26(13(2)27)19(25)29/h1,11,15-17H,9-10,12H2,2-7H3/t15-,16+,17+/m0/s1
InChIKeyDTCVIUYMKDWXLX-GVDBMIGSSA-N
XLogP3.02
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611619
3-benzoyl-1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643401
[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611860
3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643390
3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643410
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl methylsulfanylformate
CID 139653759
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413
1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643393
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl N-cyclohexyl-N-ethylcarbamate
CID 139611558
1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611846

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611645) is 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(C)=O)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DTCVIUYMKDWXLX-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H29F3N2O6Si/c1-8-9-30-15-10-17(32-16(15)12-31-33(6,7)20(3,4)5)25-11-14(21(22,23)24)18(28)26(13(2)27)19(25)29/h1,11,15-17H,9-10,12H2,2-7H3/t15-,16+,17+/m0/s1.
What are the key properties of 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 490.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).