1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate

C14H18F3N4O5P — CID 158037317

IUPAC1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate
SMILESCOP(=O)(CC[n+]1ccc(-c2ccncn2)cn1)OC.[O-]C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O3P.C2H2F3O2/c1-18-20(17,19-2)8-7-16-6-4-11(9-15-16)12-3-5-13-10-14-12;3-2(4,5)1(6)7/h3-6,9-10H,7-8H2,1-2H3;1,6H/q+1;-1
InChIKeyFHXJYUSCCFNOGZ-UHFFFAOYSA-N
MW410.29 g/mol
LogP0.54
Rot. Bonds6

About 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate

1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate (PubChem CID 158037317) has the molecular formula C14H18F3N4O5P and a molecular weight of 410.29 g/mol. Its IUPAC name is 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate.

Molecular Properties

Compound Name1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate
PubChem CID158037317
Molecular FormulaC14H18F3N4O5P
Molecular Weight410.29 g/mol
Exact Mass410.10
IUPAC Name1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate
SMILESCOP(=O)(CC[n+]1ccc(-c2ccncn2)cn1)OC.[O-]C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O3P.C2H2F3O2/c1-18-20(17,19-2)8-7-16-6-4-11(9-15-16)12-3-5-13-10-14-12;3-2(4,5)1(6)7/h3-6,9-10H,7-8H2,1-2H3;1,6H/q+1;-1
InChIKeyFHXJYUSCCFNOGZ-UHFFFAOYSA-N
XLogP0.54
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[6-(Trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 137508497
Methyl propanoate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 142529877
Methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene
CID 142529887
3-[4-[2-(Trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 155762368
2,2-Dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 158738744
1-(Dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;trifluoromethanesulfonate
CID 159424972
3-[4-(2-Aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159957574
Methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate
CID 161090438
3-Methyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)butanoic acid;2,2,2-trifluoroacetate
CID 161664434
2,2,2-Trifluoroacetate;3-[4-[2-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 161947400
2,2,2-Trifluoroacetate;3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 161953936
3-[4-(2-Methylpyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162314006

Frequently Asked Questions

What is the IUPAC name of 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate?
The IUPAC name of 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate (CID 158037317) is 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate.
What is the SMILES notation for 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate?
The canonical SMILES for 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate is COP(=O)(CC[n+]1ccc(-c2ccncn2)cn1)OC.[O-]C(O)C(F)(F)F.
What is the InChIKey of 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate?
The InChIKey is FHXJYUSCCFNOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3P.C2H2F3O2/c1-18-20(17,19-2)8-7-16-6-4-11(9-15-16)12-3-5-13-10-14-12;3-2(4,5)1(6)7/h3-6,9-10H,7-8H2,1-2H3;1,6H/q+1;-1.
What are the key properties of 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate?
1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate has a molecular weight of 410.29 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate is sourced from PubChem (CID 158037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).