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

C12H13N2O2+ — CID 172739780

IUPAC4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCCC[n+]1cc(C=O)c(=O)n2ccccc21
InChIInChI=1S/C12H13N2O2/c1-2-6-13-8-10(9-15)12(16)14-7-4-3-5-11(13)14/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeyIYAZDUNMJWWMTR-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.81
Rot. Bonds3

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

4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (PubChem CID 172739780) has the molecular formula C12H13N2O2+ and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
PubChem CID172739780
Molecular FormulaC12H13N2O2+
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde
SMILESCCC[n+]1cc(C=O)c(=O)n2ccccc21
InChIInChI=1S/C12H13N2O2/c1-2-6-13-8-10(9-15)12(16)14-7-4-3-5-11(13)14/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeyIYAZDUNMJWWMTR-UHFFFAOYSA-N
XLogP0.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The IUPAC name of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde (CID 172739780) is 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde.
What is the SMILES notation for 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The canonical SMILES for 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is CCC[n+]1cc(C=O)c(=O)n2ccccc21.
What is the InChIKey of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
The InChIKey is IYAZDUNMJWWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O2/c1-2-6-13-8-10(9-15)12(16)14-7-4-3-5-11(13)14/h3-5,7-9H,2,6H2,1H3/q+1.
What are the key properties of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde?
4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde has a molecular weight of 217.25 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-3-carbaldehyde is sourced from PubChem (CID 172739780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).