3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C18H25N5O3Si — CID 140811125

IUPAC3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C18H25N5O3Si/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14/h5-8,12H,9-11,13H2,1-4H3
InChIKeyZBJVKNLFLQLQPF-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.65
Rot. Bonds7

About 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 140811125) has the molecular formula C18H25N5O3Si and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID140811125
Molecular FormulaC18H25N5O3Si
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C
InChIInChI=1S/C18H25N5O3Si/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14/h5-8,12H,9-11,13H2,1-4H3
InChIKeyZBJVKNLFLQLQPF-UHFFFAOYSA-N
XLogP1.65
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 140811125) is 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2COCC[Si](C)(C)C.
What is the InChIKey of 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is ZBJVKNLFLQLQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3Si/c1-21-16-15(22(12-20-16)13-26-9-10-27(2,3)4)17(24)23(18(21)25)11-14-7-5-6-8-19-14/h5-8,12H,9-11,13H2,1-4H3.
What are the key properties of 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 387.52 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 140811125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).