8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione

C16H15ClN4O2 — CID 133109922

IUPAC8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(/C(Cl)=C/c3ccccc3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-13(11(17)9-10-7-5-4-6-8-10)18-12-14(19)20(2)16(23)21(3)15(12)22/h4-9H,1-3H3/b11-9-
InChIKeyHHXXTGWYDLLWMK-LUAWRHEFSA-N
MW330.78 g/mol
LogP1.71
Rot. Bonds2

About 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione

8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione (PubChem CID 133109922) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
PubChem CID133109922
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(/C(Cl)=C/c3ccccc3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-13(11(17)9-10-7-5-4-6-8-10)18-12-14(19)20(2)16(23)21(3)15(12)22/h4-9H,1-3H3/b11-9-
InChIKeyHHXXTGWYDLLWMK-LUAWRHEFSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
CID 56972151
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
8-(furan-2-yl)-1,3,9-trimethylpurine-2,6-dione
CID 102432253
1,3-dimethyl-8-nitro-9-[(4-phenylphenyl)methyl]purine-2,6-dione
CID 8522683
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
5-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)thiophene-2-carbonitrile
CID 154720378

Frequently Asked Questions

What is the IUPAC name of 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione (CID 133109922) is 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione is Cn1c(=O)c2nc(/C(Cl)=C/c3ccccc3)n(C)c2n(C)c1=O.
What is the InChIKey of 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione?
The InChIKey is HHXXTGWYDLLWMK-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-19-13(11(17)9-10-7-5-4-6-8-10)18-12-14(19)20(2)16(23)21(3)15(12)22/h4-9H,1-3H3/b11-9-.
What are the key properties of 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione?
8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione has a molecular weight of 330.78 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-1-chloro-2-phenylethenyl]-1,3,9-trimethylpurine-2,6-dione is sourced from PubChem (CID 133109922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).