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

C18H24BrN5O3Si — CID 140811105

IUPAC8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C
InChIInChI=1S/C18H24BrN5O3Si/c1-22-15-14(24(17(19)21-15)12-27-9-10-28(2,3)4)16(25)23(18(22)26)11-13-7-5-6-8-20-13/h5-8H,9-12H2,1-4H3
InChIKeyXUBXATJEZSKTCG-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.41
Rot. Bonds7

About 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 140811105) has the molecular formula C18H24BrN5O3Si and a molecular weight of 466.41 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID140811105
Molecular FormulaC18H24BrN5O3Si
Molecular Weight466.41 g/mol
Exact Mass465.08
IUPAC Name8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C
InChIInChI=1S/C18H24BrN5O3Si/c1-22-15-14(24(17(19)21-15)12-27-9-10-28(2,3)4)16(25)23(18(22)26)11-13-7-5-6-8-20-13/h5-8H,9-12H2,1-4H3
InChIKeyXUBXATJEZSKTCG-UHFFFAOYSA-N
XLogP2.41
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.41
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 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 140811105) is 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(Br)n2COCC[Si](C)(C)C.
What is the InChIKey of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is XUBXATJEZSKTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O3Si/c1-22-15-14(24(17(19)21-15)12-27-9-10-28(2,3)4)16(25)23(18(22)26)11-13-7-5-6-8-20-13/h5-8H,9-12H2,1-4H3.
What are the key properties of 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 466.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-(pyridin-2-ylmethyl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 140811105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).