6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione

C20H30N2O5SSi — CID 14804472

IUPAC6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1c(S(=O)c2ccccc2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N2O5SSi/c1-15-17(23)21-19(24)22(18(15)28(25)16-10-8-7-9-11-16)14-26-12-13-27-29(5,6)20(2,3)4/h7-11H,12-14H2,1-6H3,(H,21,23,24)
InChIKeyIFAZXTALBGDMCP-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.01
Rot. Bonds8

About 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione

6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 14804472) has the molecular formula C20H30N2O5SSi and a molecular weight of 438.62 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione
PubChem CID14804472
Molecular FormulaC20H30N2O5SSi
Molecular Weight438.62 g/mol
Exact Mass438.16
IUPAC Name6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1c(S(=O)c2ccccc2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N2O5SSi/c1-15-17(23)21-19(24)22(18(15)28(25)16-10-8-7-9-11-16)14-26-12-13-27-29(5,6)20(2,3)4/h7-11H,12-14H2,1-6H3,(H,21,23,24)
InChIKeyIFAZXTALBGDMCP-UHFFFAOYSA-N
XLogP3.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione (CID 14804472) is 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione is Cc1c(S(=O)c2ccccc2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IFAZXTALBGDMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5SSi/c1-15-17(23)21-19(24)22(18(15)28(25)16-10-8-7-9-11-16)14-26-12-13-27-29(5,6)20(2,3)4/h7-11H,12-14H2,1-6H3,(H,21,23,24).
What are the key properties of 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione?
6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 438.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 14804472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).