8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

C16H17ClN4O2 — CID 44579921

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O
InChIInChI=1S/C16H17ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9,13-14H,1-3H3/b8-7+
InChIKeySIKKJYKLUJCDNQ-BQYQJAHWSA-N
MW332.79 g/mol
LogP1.92
Rot. Bonds2

About 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 44579921) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
PubChem CID44579921
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O
InChIInChI=1S/C16H17ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9,13-14H,1-3H3/b8-7+
InChIKeySIKKJYKLUJCDNQ-BQYQJAHWSA-N
XLogP1.92
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (CID 44579921) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(/C=C/c3cccc(Cl)c3)N2C)N(C)C1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SIKKJYKLUJCDNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9,13-14H,1-3H3/b8-7+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 332.79 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 44579921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).