2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate

C14H12F3N5O5 — CID 154679379

IUPAC2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNC(=O)C[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H11N5O3.C2HF3O2/c18-10(15-7-11(19)20)8-17-5-2-9(6-16-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-6H,7-8H2,(H-,15,18,19,20);(H,6,7)
InChIKeyKYQCXUZPLMOKBE-UHFFFAOYSA-N
MW387.27 g/mol
LogP-1.67
Rot. Bonds5

About 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate

2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate (PubChem CID 154679379) has the molecular formula C14H12F3N5O5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate
PubChem CID154679379
Molecular FormulaC14H12F3N5O5
Molecular Weight387.27 g/mol
Exact Mass387.08
IUPAC Name2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CNC(=O)C[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H11N5O3.C2HF3O2/c18-10(15-7-11(19)20)8-17-5-2-9(6-16-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-6H,7-8H2,(H-,15,18,19,20);(H,6,7)
InChIKeyKYQCXUZPLMOKBE-UHFFFAOYSA-N
XLogP-1.67
TPSA149.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate (CID 154679379) is 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate is O=C(O)CNC(=O)C[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate?
The InChIKey is KYQCXUZPLMOKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3.C2HF3O2/c18-10(15-7-11(19)20)8-17-5-2-9(6-16-17)12-13-3-1-4-14-12;3-2(4,5)1(6)7/h1-6H,7-8H2,(H-,15,18,19,20);(H,6,7).
What are the key properties of 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate?
2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 387.27 g/mol, XLogP of -1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)acetyl]amino]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154679379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).