5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

C22H28N4O3 — CID 4977092

IUPAC5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(CC)=N/C2CC[NH+](Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O3/c1-3-12-26-21(28)19(20(27)24-22(26)29)18(4-2)23-17-10-13-25(14-11-17)15-16-8-6-5-7-9-16/h3,5-9,17,28H,1,4,10-15H2,2H3,(H,24,27,29)/b23-18+
InChIKeyKVJQSXYTQCQJRV-PTGBLXJZSA-N
MW396.49 g/mol
LogP0.24
Rot. Bonds7

About 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (PubChem CID 4977092) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Name5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
PubChem CID4977092
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(CC)=N/C2CC[NH+](Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N4O3/c1-3-12-26-21(28)19(20(27)24-22(26)29)18(4-2)23-17-10-13-25(14-11-17)15-16-8-6-5-7-9-16/h3,5-9,17,28H,1,4,10-15H2,2H3,(H,24,27,29)/b23-18+
InChIKeyKVJQSXYTQCQJRV-PTGBLXJZSA-N
XLogP0.24
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The IUPAC name of 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (CID 4977092) is 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is C=CCn1c([O-])c(/C(CC)=N/C2CC[NH+](Cc3ccccc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The InChIKey is KVJQSXYTQCQJRV-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-12-26-21(28)19(20(27)24-22(26)29)18(4-2)23-17-10-13-25(14-11-17)15-16-8-6-5-7-9-16/h3,5-9,17,28H,1,4,10-15H2,2H3,(H,24,27,29)/b23-18+.
What are the key properties of 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate has a molecular weight of 396.49 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(1-benzylpiperidin-1-ium-4-yl)-C-ethylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 4977092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).