1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione

C19H28N2O4SSi — CID 173353141

IUPAC1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione
SMILESC[SiH](C)OC(CC(C)(C)C)OCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C19H28N2O4SSi/c1-19(2,3)12-17(25-27(4)5)24-13-21-16(11-15(22)20-18(21)23)26-14-9-7-6-8-10-14/h6-11,17,27H,12-13H2,1-5H3,(H,20,22,23)
InChIKeyCEHAUBHOIJFBJJ-UHFFFAOYSA-N
MW408.60 g/mol
LogP3.42
Rot. Bonds8

About 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione

1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 173353141) has the molecular formula C19H28N2O4SSi and a molecular weight of 408.60 g/mol. Its IUPAC name is 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID173353141
Molecular FormulaC19H28N2O4SSi
Molecular Weight408.60 g/mol
Exact Mass408.15
IUPAC Name1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione
SMILESC[SiH](C)OC(CC(C)(C)C)OCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C19H28N2O4SSi/c1-19(2,3)12-17(25-27(4)5)24-13-21-16(11-15(22)20-18(21)23)26-14-9-7-6-8-10-14/h6-11,17,27H,12-13H2,1-5H3,(H,20,22,23)
InChIKeyCEHAUBHOIJFBJJ-UHFFFAOYSA-N
XLogP3.42
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione (CID 173353141) is 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione is C[SiH](C)OC(CC(C)(C)C)OCn1c(Sc2ccccc2)cc(=O)[nH]c1=O.
What is the InChIKey of 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is CEHAUBHOIJFBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4SSi/c1-19(2,3)12-17(25-27(4)5)24-13-21-16(11-15(22)20-18(21)23)26-14-9-7-6-8-10-14/h6-11,17,27H,12-13H2,1-5H3,(H,20,22,23).
What are the key properties of 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione?
1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 408.60 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 173353141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).