2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde

C12H13N2O3+ — CID 169094546

IUPAC2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCCC[n+]1c(O)c(C=O)c(=O)n2ccccc21
InChIInChI=1S/C12H12N2O3/c1-2-6-13-10-5-3-4-7-14(10)12(17)9(8-15)11(13)16/h3-5,7-8H,2,6H2,1H3/p+1
InChIKeyKYEBBTDWRICKEA-UHFFFAOYSA-O
MW233.25 g/mol
LogP0.52
Rot. Bonds3

About 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde

2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (PubChem CID 169094546) has the molecular formula C12H13N2O3+ and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
PubChem CID169094546
Molecular FormulaC12H13N2O3+
Molecular Weight233.25 g/mol
Exact Mass233.09
IUPAC Name2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCCC[n+]1c(O)c(C=O)c(=O)n2ccccc21
InChIInChI=1S/C12H12N2O3/c1-2-6-13-10-5-3-4-7-14(10)12(17)9(8-15)11(13)16/h3-5,7-8H,2,6H2,1H3/p+1
InChIKeyKYEBBTDWRICKEA-UHFFFAOYSA-O
XLogP0.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.52
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'}

Analyze 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The IUPAC name of 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (CID 169094546) is 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.
What is the SMILES notation for 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The canonical SMILES for 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is CCC[n+]1c(O)c(C=O)c(=O)n2ccccc21.
What is the InChIKey of 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The InChIKey is KYEBBTDWRICKEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O3/c1-2-6-13-10-5-3-4-7-14(10)12(17)9(8-15)11(13)16/h3-5,7-8H,2,6H2,1H3/p+1.
What are the key properties of 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is sourced from PubChem (CID 169094546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).