1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C11H10F2N2O2 — CID 163287190

IUPAC1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCc1c([O-])[n+](CC(F)F)c2ccccn2c1=O
InChIInChI=1S/C11H10F2N2O2/c1-7-10(16)14-5-3-2-4-9(14)15(11(7)17)6-8(12)13/h2-5,8H,6H2,1H3
InChIKeyKJAGDYSTTDPVFC-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.23
Rot. Bonds2

About 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 163287190) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID163287190
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCc1c([O-])[n+](CC(F)F)c2ccccn2c1=O
InChIInChI=1S/C11H10F2N2O2/c1-7-10(16)14-5-3-2-4-9(14)15(11(7)17)6-8(12)13/h2-5,8H,6H2,1H3
InChIKeyKJAGDYSTTDPVFC-UHFFFAOYSA-N
XLogP0.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.23
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

2-hydroxy-3-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 135448456
3-Ethyl-4-hydroxypyrido[1,2-a]pyrimidin-2-one
CID 135419040
3-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 529094
4-hydroxy-3-(2-methylprop-1-en-1-yl)-2H-pyrido[1,2-a]pyrimidin-2-one
CID 135403901
7-fluoro-2-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
CID 136629818
2-Methoxy-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 5325883
2-Hydroxy-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 135426875
9-(Trifluoromethyl)-2,3-dihydro-4h-pyrido[1,2-a]pyrimidin-4-one
CID 129892446
3,6-Dimethyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 59284002
3,8-Dimethyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 59284023
3-Methyl-2-(trifluoromethyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 59284058
3,9-Dimethyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 59284131

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 163287190) is 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is Cc1c([O-])[n+](CC(F)F)c2ccccn2c1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is KJAGDYSTTDPVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-7-10(16)14-5-3-2-4-9(14)15(11(7)17)6-8(12)13/h2-5,8H,6H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 240.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 163287190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).