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

C22H29ClN4O5Si — CID 175924915

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

3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (PubChem CID 175924915) has the molecular formula C22H29ClN4O5Si and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
• PubChem CID: 175924915
• Molecular Formula: C22H29ClN4O5Si
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.17
• IUPAC Name: 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
• SMILES: [2H]C(O)(Cc1noc(Cn2c(=O)c(C)cn(COCC[Si](C)(C)C)c2=O)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H29ClN4O5Si/c1-15-12-26(14-31-9-10-33(2,3)4)22(30)27(21(15)29)13-20-24-19(25-32-20)11-18(28)16-5-7-17(23)8-6-16/h5-8,12,18,28H,9-11,13-14H2,1-4H3/i18D
• InChIKey: QZMMROCONPHXGO-VAAKKRCDSA-N
• XLogP: 2.99
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione (CID 175924915) is 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is [2H]C(O)(Cc1noc(Cn2c(=O)c(C)cn(COCC[Si](C)(C)C)c2=O)n1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

The InChIKey is QZMMROCONPHXGO-VAAKKRCDSA-N. The full InChI is InChI=1S/C22H29ClN4O5Si/c1-15-12-26(14-31-9-10-33(2,3)4)22(30)27(21(15)29)13-20-24-19(25-32-20)11-18(28)16-5-7-17(23)8-6-16/h5-8,12,18,28H,9-11,13-14H2,1-4H3/i18D.

What are the key properties of 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione?

3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 494.04 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-(4-chlorophenyl)-2-deuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 175924915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).