2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

C10H8F3N2O2+ — CID 68750675

IUPAC2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1cc(O)[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)6-15-7-3-1-2-4-14(7)8(16)5-9(15)17/h1-5H,6H2/p+1
InChIKeyMPIVWRUOXCGJOC-UHFFFAOYSA-O
MW245.18 g/mol
LogP0.85
Rot. Bonds1

About 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 68750675) has the molecular formula C10H8F3N2O2+ and a molecular weight of 245.18 g/mol. Its IUPAC name is 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID68750675
Molecular FormulaC10H8F3N2O2+
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1cc(O)[n+](CC(F)(F)F)c2ccccn12
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)6-15-7-3-1-2-4-14(7)8(16)5-9(15)17/h1-5H,6H2/p+1
InChIKeyMPIVWRUOXCGJOC-UHFFFAOYSA-O
XLogP0.85
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.85
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-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 68750675) is 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1cc(O)[n+](CC(F)(F)F)c2ccccn12.
What is the InChIKey of 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is MPIVWRUOXCGJOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)6-15-7-3-1-2-4-14(7)8(16)5-9(15)17/h1-5H,6H2/p+1.
What are the key properties of 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 245.18 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 68750675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).