1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde

C11H11N2O3+ — CID 169094543

IUPAC1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCC[n+]1c(O)c(C=O)c(=O)n2ccccc21
InChIInChI=1S/C11H10N2O3/c1-2-12-9-5-3-4-6-13(9)11(16)8(7-14)10(12)15/h3-7H,2H2,1H3/p+1
InChIKeyGBSAVBXYUHFZLH-UHFFFAOYSA-O
MW219.22 g/mol
LogP0.12
Rot. Bonds2

About 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde

1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (PubChem CID 169094543) has the molecular formula C11H11N2O3+ and a molecular weight of 219.22 g/mol. Its IUPAC name is 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
PubChem CID169094543
Molecular FormulaC11H11N2O3+
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCC[n+]1c(O)c(C=O)c(=O)n2ccccc21
InChIInChI=1S/C11H10N2O3/c1-2-12-9-5-3-4-6-13(9)11(16)8(7-14)10(12)15/h3-7H,2H2,1H3/p+1
InChIKeyGBSAVBXYUHFZLH-UHFFFAOYSA-O
XLogP0.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The IUPAC name of 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (CID 169094543) is 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.
What is the SMILES notation for 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The canonical SMILES for 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is CC[n+]1c(O)c(C=O)c(=O)n2ccccc21.
What is the InChIKey of 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The InChIKey is GBSAVBXYUHFZLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O3/c1-2-12-9-5-3-4-6-13(9)11(16)8(7-14)10(12)15/h3-7H,2H2,1H3/p+1.
What are the key properties of 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde has a molecular weight of 219.22 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is sourced from PubChem (CID 169094543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).