2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

C15H15F3N4O4 — CID 158738744

IUPAC2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C[n+]1ccc(-c2ccncn2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,12(18)19)8-17-6-4-10(7-16-17)11-3-5-14-9-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7)
InChIKeyTXMVMSPYPVISMK-UHFFFAOYSA-N
MW372.30 g/mol
LogP0.24
Rot. Bonds4

About 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (PubChem CID 158738744) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
PubChem CID158738744
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C[n+]1ccc(-c2ccncn2)cn1)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,12(18)19)8-17-6-4-10(7-16-17)11-3-5-14-9-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7)
InChIKeyTXMVMSPYPVISMK-UHFFFAOYSA-N
XLogP0.24
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 6603642
CID 6603642
CID 90446031
CID 90446031
CID 45600683
CID 45600683
CID 45602044
CID 45602044
CID 2367346
CID 2367346
CID 53312730
CID 53312730
CID 118742647
CID 118742647
CID 118745913
CID 118745913
CID 118746417
CID 118746417
CID 118746439
CID 118746439
CID 118747242
CID 118747242
CID 56962578
CID 56962578

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (CID 158738744) is 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is CC(C)(C[n+]1ccc(-c2ccncn2)cn1)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is TXMVMSPYPVISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.C2HF3O2/c1-13(2,12(18)19)8-17-6-4-10(7-16-17)11-3-5-14-9-15-11;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3;(H,6,7).
What are the key properties of 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 372.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 158738744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).