1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione

C18H24N6O2 — CID 16856733

IUPAC1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESC/C=C/Cn1c(=O)c2c(nc(-n3nc(CC)cc3CC)n2C)n(C)c1=O
InChIInChI=1S/C18H24N6O2/c1-6-9-10-23-16(25)14-15(22(5)18(23)26)19-17(21(14)4)24-13(8-3)11-12(7-2)20-24/h6,9,11H,7-8,10H2,1-5H3/b9-6+
InChIKeyKIHCIQTYRUFWCQ-RMKNXTFCSA-N
MW356.43 g/mol
LogP1.32
Rot. Bonds5

About 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione

1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione (PubChem CID 16856733) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
PubChem CID16856733
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
SMILESC/C=C/Cn1c(=O)c2c(nc(-n3nc(CC)cc3CC)n2C)n(C)c1=O
InChIInChI=1S/C18H24N6O2/c1-6-9-10-23-16(25)14-15(22(5)18(23)26)19-17(21(14)4)24-13(8-3)11-12(7-2)20-24/h6,9,11H,7-8,10H2,1-5H3/b9-6+
InChIKeyKIHCIQTYRUFWCQ-RMKNXTFCSA-N
XLogP1.32
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione (CID 16856733) is 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione is C/C=C/Cn1c(=O)c2c(nc(-n3nc(CC)cc3CC)n2C)n(C)c1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is KIHCIQTYRUFWCQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-6-9-10-23-16(25)14-15(22(5)18(23)26)19-17(21(14)4)24-13(8-3)11-12(7-2)20-24/h6,9,11H,7-8,10H2,1-5H3/b9-6+.
What are the key properties of 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione?
1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 356.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 16856733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).