5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate

C17H20N4O3 — CID 4872837

IUPAC5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESCC(=N[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-12(19-20-10-6-3-7-11-20)14-15(22)18-17(24)21(16(14)23)13-8-4-2-5-9-13/h2,4-5,8-9,23H,3,6-7,10-11H2,1H3,(H,18,22,24)
InChIKeyBQWLVDCDBHRDON-UHFFFAOYSA-N
MW328.37 g/mol
LogP-0.61
Rot. Bonds3

About 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate

5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate (PubChem CID 4872837) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate.

Molecular Properties

Compound Name5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate
PubChem CID4872837
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate
SMILESCC(=N[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-12(19-20-10-6-3-7-11-20)14-15(22)18-17(24)21(16(14)23)13-8-4-2-5-9-13/h2,4-5,8-9,23H,3,6-7,10-11H2,1H3,(H,18,22,24)
InChIKeyBQWLVDCDBHRDON-UHFFFAOYSA-N
XLogP-0.61
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate?
The IUPAC name of 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate (CID 4872837) is 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate.
What is the SMILES notation for 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate?
The canonical SMILES for 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate is CC(=N[NH+]1CCCCC1)c1c([O-])n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate?
The InChIKey is BQWLVDCDBHRDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(19-20-10-6-3-7-11-20)14-15(22)18-17(24)21(16(14)23)13-8-4-2-5-9-13/h2,4-5,8-9,23H,3,6-7,10-11H2,1H3,(H,18,22,24).
What are the key properties of 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate?
5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate has a molecular weight of 328.37 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C-methyl-N-piperidin-1-ium-1-ylcarbonimidoyl)-2,6-dioxo-3-phenylpyrimidin-4-olate is sourced from PubChem (CID 4872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).