2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C18H16F3N2O2+ — CID 68736332

IUPAC2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(-c2ccccc2C(F)(F)F)c(=O)n2ccccc21
InChIInChI=1S/C18H15F3N2O2/c1-2-10-22-14-9-5-6-11-23(14)17(25)15(16(22)24)12-7-3-4-8-13(12)18(19,20)21/h3-9,11H,2,10H2,1H3/p+1
InChIKeyXYLQIGOTMHWAMF-UHFFFAOYSA-O
MW349.33 g/mol
LogP3.39
Rot. Bonds3

About 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 68736332) has the molecular formula C18H16F3N2O2+ and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID68736332
Molecular FormulaC18H16F3N2O2+
Molecular Weight349.33 g/mol
Exact Mass349.12
IUPAC Name2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCCC[n+]1c(O)c(-c2ccccc2C(F)(F)F)c(=O)n2ccccc21
InChIInChI=1S/C18H15F3N2O2/c1-2-10-22-14-9-5-6-11-23(14)17(25)15(16(22)24)12-7-3-4-8-13(12)18(19,20)21/h3-9,11H,2,10H2,1H3/p+1
InChIKeyXYLQIGOTMHWAMF-UHFFFAOYSA-O
XLogP3.39
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.39
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-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 68736332) is 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is CCC[n+]1c(O)c(-c2ccccc2C(F)(F)F)c(=O)n2ccccc21.
What is the InChIKey of 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is XYLQIGOTMHWAMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15F3N2O2/c1-2-10-22-14-9-5-6-11-23(14)17(25)15(16(22)24)12-7-3-4-8-13(12)18(19,20)21/h3-9,11H,2,10H2,1H3/p+1.
What are the key properties of 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 349.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-propyl-3-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 68736332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).