3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C13H12F3N5O4 — CID 159957574

IUPAC3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESNc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N5O2.C2HF3O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18;3-2(4,5)1(6)7/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18);(H,6,7)
InChIKeyQVLUABMAHQVDLG-UHFFFAOYSA-N
MW359.26 g/mol
LogP-0.82
Rot. Bonds4

About 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 159957574) has the molecular formula C13H12F3N5O4 and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID159957574
Molecular FormulaC13H12F3N5O4
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESNc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H11N5O2.C2HF3O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18;3-2(4,5)1(6)7/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18);(H,6,7)
InChIKeyQVLUABMAHQVDLG-UHFFFAOYSA-N
XLogP-0.82
TPSA146.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 5-0.82
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 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 159957574) is 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is Nc1nccc(-c2cc[n+](CCC(=O)O)nc2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is QVLUABMAHQVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2.C2HF3O2/c12-11-13-4-1-9(15-11)8-2-5-16(14-7-8)6-3-10(17)18;3-2(4,5)1(6)7/h1-2,4-5,7H,3,6H2,(H2-,12,13,15,17,18);(H,6,7).
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 359.26 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 159957574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).