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

C11H12N2O2 — CID 169094579

IUPAC4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate
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
InChIKeyJRJCXLIRMKKEDA-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.07
Rot. Bonds2

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

4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094579) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094579
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate
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
InChIKeyJRJCXLIRMKKEDA-UHFFFAOYSA-N
XLogP0.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-1-(pyridin-2-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094573
3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 66973678
2-pentylquinolizin-4-one
CID 71665548
1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094601
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
3-(3-methylphenyl)-4-oxo-1-(pyrimidin-5-ylmethyl)pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 57414763
1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
CID 140598701
2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
8-bromo-3-ethyl-2-phenyl-1-propylimidazo[1,2-a]pyridin-1-ium
CID 90873275
3-methoxycarbonyl-1-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
CID 146547602
3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278238
2-(2,2-dimethylpropyl)quinolizin-4-one
CID 140746807

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094579) is 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate is CCC[n+]1c([O-])cc(=O)n2ccccc21.
What is the InChIKey of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is JRJCXLIRMKKEDA-UHFFFAOYSA-N. 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.
What are the key properties of 4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate?
4-oxo-1-propylpyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 204.23 g/mol, XLogP of 0.07, 2 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-2-olate is sourced from PubChem (CID 169094579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).