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

C16H14Cl2N4O2 — CID 16745297

IUPAC8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H14Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8H,1-3H3/b7-5+
InChIKeyFJJNXSUWXZGFBM-FNORWQNLSA-N
MW365.22 g/mol
LogP2.45
Rot. Bonds2

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

8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 16745297) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID16745297
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H14Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8H,1-3H3/b7-5+
InChIKeyFJJNXSUWXZGFBM-FNORWQNLSA-N
XLogP2.45
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 16745297) is 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FJJNXSUWXZGFBM-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c1-20-12(7-5-9-4-6-10(17)11(18)8-9)19-14-13(20)15(23)22(3)16(24)21(14)2/h4-8H,1-3H3/b7-5+.
What are the key properties of 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 365.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 16745297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).