2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one

C11H13N2O2+ — CID 68747902

IUPAC2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)cc(=O)n2ccccc21
InChIInChI=1S/C11H12N2O2/c1-2-6-12-9-5-3-4-7-13(9)11(15)8-10(12)14/h3-5,7-8H,2,6H2,1H3/p+1
InChIKeyJRJCXLIRMKKEDA-UHFFFAOYSA-O
MW205.24 g/mol
LogP0.70
Rot. Bonds2

About 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one

2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 68747902) has the molecular formula C11H13N2O2+ and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID68747902
Molecular FormulaC11H13N2O2+
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)cc(=O)n2ccccc21
InChIInChI=1S/C11H12N2O2/c1-2-6-12-9-5-3-4-7-13(9)11(15)8-10(12)14/h3-5,7-8H,2,6H2,1H3/p+1
InChIKeyJRJCXLIRMKKEDA-UHFFFAOYSA-O
XLogP0.70
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 68747902) is 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is CCC[n+]1c(O)cc(=O)n2ccccc21.
What is the InChIKey of 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is JRJCXLIRMKKEDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O2/c1-2-6-12-9-5-3-4-7-13(9)11(15)8-10(12)14/h3-5,7-8H,2,6H2,1H3/p+1.
What are the key properties of 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 205.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 68747902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).