3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

C22H27ClF2N4O5Si — CID 169129114

IUPAC3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(C(F)F)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C22H27ClF2N4O5Si/c1-35(2,3)9-8-33-13-29-16(21(24)25)10-20(31)28(22(29)32)12-19-26-18(27-34-19)11-17(30)14-4-6-15(23)7-5-14/h4-7,10,17,21,30H,8-9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyUETVULUCQORXRC-KRWDZBQOSA-N
MW529.02 g/mol
LogP3.62
Rot. Bonds11

About 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione

3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (PubChem CID 169129114) has the molecular formula C22H27ClF2N4O5Si and a molecular weight of 529.02 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
PubChem CID169129114
Molecular FormulaC22H27ClF2N4O5Si
Molecular Weight529.02 g/mol
Exact Mass528.14
IUPAC Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
SMILESC[Si](C)(C)CCOCn1c(C(F)F)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C22H27ClF2N4O5Si/c1-35(2,3)9-8-33-13-29-16(21(24)25)10-20(31)28(22(29)32)12-19-26-18(27-34-19)11-17(30)14-4-6-15(23)7-5-14/h4-7,10,17,21,30H,8-9,11-13H2,1-3H3/t17-/m0/s1
InChIKeyUETVULUCQORXRC-KRWDZBQOSA-N
XLogP3.62
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (CID 169129114) is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is C[Si](C)(C)CCOCn1c(C(F)F)cc(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is UETVULUCQORXRC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClF2N4O5Si/c1-35(2,3)9-8-33-13-29-16(21(24)25)10-20(31)28(22(29)32)12-19-26-18(27-34-19)11-17(30)14-4-6-15(23)7-5-14/h4-7,10,17,21,30H,8-9,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 529.02 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-(difluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 169129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).