5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

C16H24N4O4 — CID 4918838

IUPAC5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(C)=N/CCC[NH+]2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-4-7-19-8-10-24-11-9-19/h3,22H,1,4-11H2,2H3,(H,18,21,23)/b17-12+
InChIKeyLXPYGAGTSLSHRA-SFQUDFHCSA-N
MW336.39 g/mol
LogP-2.09
Rot. Bonds7

About 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate

5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (PubChem CID 4918838) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Name5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
PubChem CID4918838
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c([O-])c(/C(C)=N/CCC[NH+]2CCOCC2)c(=O)[nH]c1=O
InChIInChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-4-7-19-8-10-24-11-9-19/h3,22H,1,4-11H2,2H3,(H,18,21,23)/b17-12+
InChIKeyLXPYGAGTSLSHRA-SFQUDFHCSA-N
XLogP-2.09
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The IUPAC name of 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate (CID 4918838) is 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is C=CCn1c([O-])c(/C(C)=N/CCC[NH+]2CCOCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
The InChIKey is LXPYGAGTSLSHRA-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(2)17-5-4-7-19-8-10-24-11-9-19/h3,22H,1,4-11H2,2H3,(H,18,21,23)/b17-12+.
What are the key properties of 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate?
5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate has a molecular weight of 336.39 g/mol, XLogP of -2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 4918838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).