1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C25H18F6N3O2+ — CID 139367303

IUPAC1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)c[n+](CC/C=N\Oc2cccc(C(F)(F)F)c2)c2ccccn12
InChIInChI=1S/C25H18F6N3O2/c26-24(27,28)18-7-3-6-17(14-18)21-16-33(22-10-1-2-13-34(22)23(21)35)12-5-11-32-36-20-9-4-8-19(15-20)25(29,30)31/h1-4,6-11,13-16H,5,12H2/q+1/b32-11-
InChIKeyFVUCSIZPUAOJBP-MDVINBTASA-N
MW506.43 g/mol
LogP5.75
Rot. Bonds6

About 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 139367303) has the molecular formula C25H18F6N3O2+ and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID139367303
Molecular FormulaC25H18F6N3O2+
Molecular Weight506.43 g/mol
Exact Mass506.13
IUPAC Name1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(C(F)(F)F)c2)c[n+](CC/C=N\Oc2cccc(C(F)(F)F)c2)c2ccccn12
InChIInChI=1S/C25H18F6N3O2/c26-24(27,28)18-7-3-6-17(14-18)21-16-33(22-10-1-2-13-34(22)23(21)35)12-5-11-32-36-20-9-4-8-19(15-20)25(29,30)31/h1-4,6-11,13-16H,5,12H2/q+1/b32-11-
InChIKeyFVUCSIZPUAOJBP-MDVINBTASA-N
XLogP5.75
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 139367258
(E)-1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanimine
CID 11357564
4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylic acid
CID 19020453
(E)-N-phenoxy-1-[3-(trifluoromethyl)phenyl]methanimine
CID 11242540
3-[3-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
CID 134278128
2-phenoxy-3-[3-(trifluoromethyl)phenyl]quinoline
CID 2765458
5-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]benzamide
CID 112834460
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
2-[3-(trifluoromethyl)phenyl]naphthalene-1-carbaldehyde
CID 175968223
2-phenyl-1-propyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 12813207
1-methyl-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879322
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 139367303) is 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(C(F)(F)F)c2)c[n+](CC/C=N\Oc2cccc(C(F)(F)F)c2)c2ccccn12.
What is the InChIKey of 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is FVUCSIZPUAOJBP-MDVINBTASA-N. The full InChI is InChI=1S/C25H18F6N3O2/c26-24(27,28)18-7-3-6-17(14-18)21-16-33(22-10-1-2-13-34(22)23(21)35)12-5-11-32-36-20-9-4-8-19(15-20)25(29,30)31/h1-4,6-11,13-16H,5,12H2/q+1/b32-11-.
What are the key properties of 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 506.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-[3-(trifluoromethyl)phenoxy]iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 139367303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).