methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate

C13H11F3N4O4 — CID 161090438

IUPACmethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[n+]1ccc(-c2ccncn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N4O2.C2HF3O2/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;3-2(4,5)1(6)7/h2-6,8H,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyMSAIMSSIKPFCLY-UHFFFAOYSA-M
MW344.25 g/mol
LogP-0.70
Rot. Bonds3

About methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate

methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate (PubChem CID 161090438) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate
PubChem CID161090438
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Namemethyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[n+]1ccc(-c2ccncn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N4O2.C2HF3O2/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;3-2(4,5)1(6)7/h2-6,8H,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyMSAIMSSIKPFCLY-UHFFFAOYSA-M
XLogP-0.70
TPSA108.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 5-0.70
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-methoxy-4-(1-methyl-1H-pyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
CID 7018567
N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 31074760
4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 44821621
Propan-2-yl 2-[4-[[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 75396807
4-[4-Methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744098
4-[4-(1-Ethyl-1H-pyrazol-4-YL)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 44821887
Methyl 4-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrimidine-2-carboxylate
CID 58774785
Methyl 2-[[4-(4-fluoro-2-pyridinyl)pyrimidin-2-yl]-methylamino]acetate
CID 58904817
Methyl 2-[[4-(5-fluoro-2-pyridinyl)pyrimidin-2-yl]-methylamino]acetate
CID 58904879
Methyl 2-[[4-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]-methylamino]acetate
CID 58904889
Methyl 2-[[4-(3-fluoro-2-pyridinyl)pyrimidin-2-yl]-methylamino]acetate
CID 58904965
Methyl 2-[(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)-methylamino]acetate
CID 58905002

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate (CID 161090438) is methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate is COC(=O)C[n+]1ccc(-c2ccncn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate?
The InChIKey is MSAIMSSIKPFCLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N4O2.C2HF3O2/c1-17-11(16)7-15-5-3-9(6-14-15)10-2-4-12-8-13-10;3-2(4,5)1(6)7/h2-6,8H,7H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate?
methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate has a molecular weight of 344.25 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 161090438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).