8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C16H15ClN4O2 — CID 71717928

IUPAC8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+
InChIKeyRQLGXOPACNRPQG-RMKNXTFCSA-N
MW330.78 g/mol
LogP1.79
Rot. Bonds2

About 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 71717928) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID71717928
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+
InChIKeyRQLGXOPACNRPQG-RMKNXTFCSA-N
XLogP1.79
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 5461878
6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563049
1,3,7-trimethyl-8-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]purine-2,6-dione
CID 69229186
8-[2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
CID 3074104
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
8-[2-(4-chlorophenoxy)ethoxy]-1,3,7-trimethylpurine-2,6-dione
CID 53375712
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
CID 54455470
8-[(E)-2-(furan-3-yl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione
CID 10757628
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
1,3-dimethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 51109198

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 71717928) is 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is RQLGXOPACNRPQG-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-19-12(9-6-10-4-7-11(17)8-5-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b9-6+.
What are the key properties of 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 330.78 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71717928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).