(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid

C16H17N2O5+ — CID 88767083

IUPAC(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid
SMILESCCc1c(C)[n+](/C(=C/C(=O)O)C(=O)O)c2cccc(C)n2c1=O
InChIInChI=1S/C16H16N2O5/c1-4-11-10(3)18(12(16(22)23)8-14(19)20)13-7-5-6-9(2)17(13)15(11)21/h5-8H,4H2,1-3H3,(H-,19,20,22,23)/p+1/b12-8+
InChIKeyJEZAGNXIKJJADT-XYOKQWHBSA-O
MW317.32 g/mol
LogP0.78
Rot. Bonds4

About (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid

(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid (PubChem CID 88767083) has the molecular formula C16H17N2O5+ and a molecular weight of 317.32 g/mol. Its IUPAC name is (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid
PubChem CID88767083
Molecular FormulaC16H17N2O5+
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid
SMILESCCc1c(C)[n+](/C(=C/C(=O)O)C(=O)O)c2cccc(C)n2c1=O
InChIInChI=1S/C16H16N2O5/c1-4-11-10(3)18(12(16(22)23)8-14(19)20)13-7-5-6-9(2)17(13)15(11)21/h5-8H,4H2,1-3H3,(H-,19,20,22,23)/p+1/b12-8+
InChIKeyJEZAGNXIKJJADT-XYOKQWHBSA-O
XLogP0.78
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid (CID 88767083) is (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid is CCc1c(C)[n+](/C(=C/C(=O)O)C(=O)O)c2cccc(C)n2c1=O.
What is the InChIKey of (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid?
The InChIKey is JEZAGNXIKJJADT-XYOKQWHBSA-O. The full InChI is InChI=1S/C16H16N2O5/c1-4-11-10(3)18(12(16(22)23)8-14(19)20)13-7-5-6-9(2)17(13)15(11)21/h5-8H,4H2,1-3H3,(H-,19,20,22,23)/p+1/b12-8+.
What are the key properties of (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid?
(E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid has a molecular weight of 317.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-ethyl-2,6-dimethyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl)but-2-enedioic acid is sourced from PubChem (CID 88767083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).