3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate

C16H26N4O3 — CID 4916937

IUPAC3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate
SMILESCCCCn1c([O-])c(/C=N/CC[NH+]2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O3/c1-2-3-10-20-15(22)13(14(21)18-16(20)23)12-17-7-11-19-8-5-4-6-9-19/h12,22H,2-11H2,1H3,(H,18,21,23)/b17-12+
InChIKeyVRTYBUKZFXGVPR-SFQUDFHCSA-N
MW322.41 g/mol
LogP-1.10
Rot. Bonds7

About 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate

3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate (PubChem CID 4916937) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate.

Molecular Properties

Compound Name3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate
PubChem CID4916937
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate
SMILESCCCCn1c([O-])c(/C=N/CC[NH+]2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C16H26N4O3/c1-2-3-10-20-15(22)13(14(21)18-16(20)23)12-17-7-11-19-8-5-4-6-9-19/h12,22H,2-11H2,1H3,(H,18,21,23)/b17-12+
InChIKeyVRTYBUKZFXGVPR-SFQUDFHCSA-N
XLogP-1.10
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-6-oxo-5-(3-piperidin-1-ium-1-ylpropyliminomethyl)-2-sulfanylidenepyrimidin-4-olate
CID 4872944
3-butan-2-yl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 4978872
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
5-bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
CID 163331471
5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-2,6-dioxo-3-phenylpyrimidin-4-olate
CID 1414742
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
CID 4977134
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
6-amino-1-hexyl-5-nitrosopyrimidine-2,4-dione
CID 10331856
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
CID 4918838
3-(3-piperidin-1-ium-1-ylpropyl)-1H-benzimidazol-2-one chloride
CID 44664394

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate?
The IUPAC name of 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate (CID 4916937) is 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate.
What is the SMILES notation for 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate?
The canonical SMILES for 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate is CCCCn1c([O-])c(/C=N/CC[NH+]2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate?
The InChIKey is VRTYBUKZFXGVPR-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-2-3-10-20-15(22)13(14(21)18-16(20)23)12-17-7-11-19-8-5-4-6-9-19/h12,22H,2-11H2,1H3,(H,18,21,23)/b17-12+.
What are the key properties of 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate?
3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate has a molecular weight of 322.41 g/mol, XLogP of -1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate is sourced from PubChem (CID 4916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).