3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate

C15H14F3N3O5S — CID 154680053

IUPAC3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCS(=O)C[n+]1ccc(-c2ncccn2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c17-12(18)4-9-20(19)10-16-7-2-11(3-8-16)13-14-5-1-6-15-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-10H2;(H,6,7)
InChIKeyJDGYIJKEHHSOJT-UHFFFAOYSA-N
MW405.35 g/mol
LogP-0.09
Rot. Bonds6

About 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate

3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 154680053) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID154680053
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCS(=O)C[n+]1ccc(-c2ncccn2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c17-12(18)4-9-20(19)10-16-7-2-11(3-8-16)13-14-5-1-6-15-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-10H2;(H,6,7)
InChIKeyJDGYIJKEHHSOJT-UHFFFAOYSA-N
XLogP-0.09
TPSA124.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate (CID 154680053) is 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CCS(=O)C[n+]1ccc(-c2ncccn2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is JDGYIJKEHHSOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S.C2HF3O2/c17-12(18)4-9-20(19)10-16-7-2-11(3-8-16)13-14-5-1-6-15-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-10H2;(H,6,7).
What are the key properties of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate?
3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 405.35 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfinyl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154680053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).