8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C18H22Cl2N4O3Si — CID 90402484

IUPAC8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22Cl2N4O3Si/c1-28(2,3)9-8-27-11-24-15-14(16(25)22-18(24)26)23(17(20)21-15)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,22,25,26)
InChIKeyAZTDFEVFCCYJKT-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.55
Rot. Bonds7

About 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 90402484) has the molecular formula C18H22Cl2N4O3Si and a molecular weight of 441.39 g/mol. Its IUPAC name is 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID90402484
Molecular FormulaC18H22Cl2N4O3Si
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC Name8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H22Cl2N4O3Si/c1-28(2,3)9-8-27-11-24-15-14(16(25)22-18(24)26)23(17(20)21-15)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,22,25,26)
InChIKeyAZTDFEVFCCYJKT-UHFFFAOYSA-N
XLogP3.55
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.55
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 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 90402484) is 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(Cl)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is AZTDFEVFCCYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3Si/c1-28(2,3)9-8-27-11-24-15-14(16(25)22-18(24)26)23(17(20)21-15)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,22,25,26).
What are the key properties of 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 441.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 90402484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).