methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene

C15H16F3N4O2+ — CID 142529887

IUPACmethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.COC(=O)C[n+]1ccc(-c2ccncn2)cn1
InChIInChI=1S/C11H11N4O2.C4H5F3/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;1-3(2)4(5,6)7/h2-6,8H,7H2,1H3;1H2,2H3/q+1;
InChIKeyIEOXKUXFCSJYIB-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene

methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene (PubChem CID 142529887) has the molecular formula C15H16F3N4O2+ and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene.

Molecular Properties

Compound Namemethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene
PubChem CID142529887
Molecular FormulaC15H16F3N4O2+
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Namemethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.COC(=O)C[n+]1ccc(-c2ccncn2)cn1
InChIInChI=1S/C11H11N4O2.C4H5F3/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;1-3(2)4(5,6)7/h2-6,8H,7H2,1H3;1H2,2H3/q+1;
InChIKeyIEOXKUXFCSJYIB-UHFFFAOYSA-N
XLogP2.12
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene?
The IUPAC name of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene (CID 142529887) is methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene.
What is the SMILES notation for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene?
The canonical SMILES for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene is C=C(C)C(F)(F)F.COC(=O)C[n+]1ccc(-c2ccncn2)cn1.
What is the InChIKey of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene?
The InChIKey is IEOXKUXFCSJYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N4O2.C4H5F3/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;1-3(2)4(5,6)7/h2-6,8H,7H2,1H3;1H2,2H3/q+1;.
What are the key properties of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene?
methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene has a molecular weight of 341.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene is sourced from PubChem (CID 142529887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).