7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C22H23Cl2N5O3Si — CID 156714382

IUPAC7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N5O3Si/c1-33(2,3)12-11-32-13-28-20-17(21(30)27-22(28)31)29(15-8-6-14(23)7-9-15)19(26-20)16-5-4-10-25-18(16)24/h4-10H,11-13H2,1-3H3,(H,27,30,31)
InChIKeyXTRBQLHHJMITEB-UHFFFAOYSA-N
MW504.45 g/mol
LogP4.56
Rot. Bonds7

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

7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 156714382) has the molecular formula C22H23Cl2N5O3Si and a molecular weight of 504.45 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
PubChem CID156714382
Molecular FormulaC22H23Cl2N5O3Si
Molecular Weight504.45 g/mol
Exact Mass503.09
IUPAC Name7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
SMILESC[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N5O3Si/c1-33(2,3)12-11-32-13-28-20-17(21(30)27-22(28)31)29(15-8-6-14(23)7-9-15)19(26-20)16-5-4-10-25-18(16)24/h4-10H,11-13H2,1-3H3,(H,27,30,31)
InChIKeyXTRBQLHHJMITEB-UHFFFAOYSA-N
XLogP4.56
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-chloro-7-[(4-chlorophenyl)methyl]-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402484
[8-(2-chlorophenyl)-7-(4-chlorophenyl)-2,6-dioxopurin-3-yl] thiohypofluorite
CID 156714328
3-(4-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-one
CID 58577628
7-chloro-10-(2-trimethylsilylethoxymethyl)benzo[b][1,8]naphthyridin-5-one
CID 21135820
1-(4-chlorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 12760281
7-methyl-3-[4-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyphenyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 58577646
2-[(2-chloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 174596817
3-[5-(trifluoromethyl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyridine-2-carbaldehyde
CID 175892649
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
7-(oxan-4-yloxy)-3-(2-trimethylsilylethoxymethyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 141469854
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
CID 140863097

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The IUPAC name of 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 156714382) is 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The canonical SMILES for 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is C[Si](C)(C)CCOCn1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2-c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
The InChIKey is XTRBQLHHJMITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3Si/c1-33(2,3)12-11-32-13-28-20-17(21(30)27-22(28)31)29(15-8-6-14(23)7-9-15)19(26-20)16-5-4-10-25-18(16)24/h4-10H,11-13H2,1-3H3,(H,27,30,31).
What are the key properties of 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione?
7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 504.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-(2-chloro-3-pyridinyl)-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 156714382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).