5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate

C27H32N4O5 — CID 4977134

IUPAC5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
SMILESCOc1ccc(CCn2c([O-])c(/C=N/C3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C27H32N4O5/c1-35-23-9-8-19(16-24(23)36-2)10-15-31-26(33)22(25(32)29-27(31)34)17-28-21-11-13-30(14-12-21)18-20-6-4-3-5-7-20/h3-9,16-17,21,33H,10-15,18H2,1-2H3,(H,29,32,34)/b28-17+
InChIKeyZHHFBJURLWFDNE-OGLMXYFKSA-N
MW492.58 g/mol
LogP0.54
Rot. Bonds9

About 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 4977134) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
PubChem CID4977134
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate
SMILESCOc1ccc(CCn2c([O-])c(/C=N/C3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C27H32N4O5/c1-35-23-9-8-19(16-24(23)36-2)10-15-31-26(33)22(25(32)29-27(31)34)17-28-21-11-13-30(14-12-21)18-20-6-4-3-5-7-20/h3-9,16-17,21,33H,10-15,18H2,1-2H3,(H,29,32,34)/b28-17+
InChIKeyZHHFBJURLWFDNE-OGLMXYFKSA-N
XLogP0.54
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135900847
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 1322607
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 31496736
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate (CID 4977134) is 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate is COc1ccc(CCn2c([O-])c(/C=N/C3CC[NH+](Cc4ccccc4)CC3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is ZHHFBJURLWFDNE-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-35-23-9-8-19(16-24(23)36-2)10-15-31-26(33)22(25(32)29-27(31)34)17-28-21-11-13-30(14-12-21)18-20-6-4-3-5-7-20/h3-9,16-17,21,33H,10-15,18H2,1-2H3,(H,29,32,34)/b28-17+.
What are the key properties of 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate?
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 492.58 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 4977134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).