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

C11H12BrN2O2+ — CID 66973678

IUPAC3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(Br)c(=O)n2ccccc21
InChIInChI=1S/C11H11BrN2O2/c1-2-6-13-8-5-3-4-7-14(8)11(16)9(12)10(13)15/h3-5,7H,2,6H2,1H3/p+1
InChIKeyCKUZNHKQGYCUIV-UHFFFAOYSA-O
MW284.13 g/mol
LogP1.47
Rot. Bonds2

About 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one

3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 66973678) has the molecular formula C11H12BrN2O2+ and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID66973678
Molecular FormulaC11H12BrN2O2+
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(Br)c(=O)n2ccccc21
InChIInChI=1S/C11H11BrN2O2/c1-2-6-13-8-5-3-4-7-14(8)11(16)9(12)10(13)15/h3-5,7H,2,6H2,1H3/p+1
InChIKeyCKUZNHKQGYCUIV-UHFFFAOYSA-O
XLogP1.47
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 51.47
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 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 66973678) is 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is CCC[n+]1c(O)c(Br)c(=O)n2ccccc21.
What is the InChIKey of 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is CKUZNHKQGYCUIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-6-13-8-5-3-4-7-14(8)11(16)9(12)10(13)15/h3-5,7H,2,6H2,1H3/p+1.
What are the key properties of 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one?
3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 284.13 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-1-propylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 66973678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).