8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione

C18H28N6O4 — CID 66491448

IUPAC8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
SMILESCCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOCC)CC1
InChIInChI=1S/C18H28N6O4/c1-4-6-13(25)22-7-9-23(10-8-22)17-19-15-14(24(17)11-12-28-5-2)16(26)20-18(27)21(15)3/h4-12H2,1-3H3,(H,20,26,27)
InChIKeyZILFSBXWNMBGJJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.09
Rot. Bonds7

About 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione

8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 66491448) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
PubChem CID66491448
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
SMILESCCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOCC)CC1
InChIInChI=1S/C18H28N6O4/c1-4-6-13(25)22-7-9-23(10-8-22)17-19-15-14(24(17)11-12-28-5-2)16(26)20-18(27)21(15)3/h4-12H2,1-3H3,(H,20,26,27)
InChIKeyZILFSBXWNMBGJJ-UHFFFAOYSA-N
XLogP-0.09
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 650364
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237

Frequently Asked Questions

What is the IUPAC name of 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione (CID 66491448) is 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione is CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOCC)CC1.
What is the InChIKey of 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is ZILFSBXWNMBGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-4-6-13(25)22-7-9-23(10-8-22)17-19-15-14(24(17)11-12-28-5-2)16(26)20-18(27)21(15)3/h4-12H2,1-3H3,(H,20,26,27).
What are the key properties of 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione?
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 66491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).