1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate

C15H18F3N4O5P — CID 162322027

IUPAC1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate
SMILESCCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H18N4O3P.C2HF3O2/c1-3-19-21(18,20-4-2)11-17-8-6-12(9-16-17)13-5-7-14-10-15-13;3-2(4,5)1(6)7/h5-10H,3-4,11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyFYNZJLAMESACEA-UHFFFAOYSA-M
MW422.30 g/mol
LogP1.35
Rot. Bonds7

About 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate

1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate (PubChem CID 162322027) has the molecular formula C15H18F3N4O5P and a molecular weight of 422.30 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate
PubChem CID162322027
Molecular FormulaC15H18F3N4O5P
Molecular Weight422.30 g/mol
Exact Mass422.10
IUPAC Name1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate
SMILESCCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H18N4O3P.C2HF3O2/c1-3-19-21(18,20-4-2)11-17-8-6-12(9-16-17)13-5-7-14-10-15-13;3-2(4,5)1(6)7/h5-10H,3-4,11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyFYNZJLAMESACEA-UHFFFAOYSA-M
XLogP1.35
TPSA118.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate (CID 162322027) is 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate is CCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OCC.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is FYNZJLAMESACEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N4O3P.C2HF3O2/c1-3-19-21(18,20-4-2)11-17-8-6-12(9-16-17)13-5-7-14-10-15-13;3-2(4,5)1(6)7/h5-10H,3-4,11H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate?
1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 422.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162322027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).