tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate

C17H19F3N4O4 — CID 162325301

IUPACtert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCC(C(=O)OC(C)(C)C)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H19N4O2.C2HF3O2/c1-11(14(20)21-15(2,3)4)19-9-6-12(10-18-19)13-16-7-5-8-17-13;3-2(4,5)1(6)7/h5-11H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyDKNWNLVNVLCNAB-UHFFFAOYSA-M
MW400.36 g/mol
LogP1.03
Rot. Bonds3

About tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate

tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (PubChem CID 162325301) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
PubChem CID162325301
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Nametert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCC(C(=O)OC(C)(C)C)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H19N4O2.C2HF3O2/c1-11(14(20)21-15(2,3)4)19-9-6-12(10-18-19)13-16-7-5-8-17-13;3-2(4,5)1(6)7/h5-11H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyDKNWNLVNVLCNAB-UHFFFAOYSA-M
XLogP1.03
TPSA108.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
CID 69487357
tert-butyl (2R,3R)-2-amino-3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]propanoate
CID 125456376
tert-butyl 2-pyrimidin-2-ylsulfanylpropanoate
CID 64688515
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
CID 10425319
tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
CID 122141420
tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate
CID 135394874
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
CID 103774609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (CID 162325301) is tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is CC(C(=O)OC(C)(C)C)[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The InChIKey is DKNWNLVNVLCNAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N4O2.C2HF3O2/c1-11(14(20)21-15(2,3)4)19-9-6-12(10-18-19)13-16-7-5-8-17-13;3-2(4,5)1(6)7/h5-11H,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate has a molecular weight of 400.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 162325301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).