8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione

C16H15ClN4O2 — CID 56972151

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-13-14(19)20(2)16(23)21(3)15(13)22/h4-9H,1-3H3/b8-7+
InChIKeyMHYRUZOJQQLLQS-BQYQJAHWSA-N
MW330.78 g/mol
LogP1.79
Rot. Bonds2

About 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione

8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione (PubChem CID 56972151) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
PubChem CID56972151
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-13-14(19)20(2)16(23)21(3)15(13)22/h4-9H,1-3H3/b8-7+
InChIKeyMHYRUZOJQQLLQS-BQYQJAHWSA-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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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione (CID 56972151) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione is Cn1c(=O)c2nc(/C=C/c3cccc(Cl)c3)n(C)c2n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione?
The InChIKey is MHYRUZOJQQLLQS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-13-14(19)20(2)16(23)21(3)15(13)22/h4-9H,1-3H3/b8-7+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,9-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-(3-chlorophenyl)ethenyl]-1,3,9-trimethylpurine-2,6-dione is sourced from PubChem (CID 56972151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).