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

C15H14F3N3O4S — CID 154680051

IUPAC3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCSC[n+]1ccc(-c2ncccn2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O2S.C2HF3O2/c17-12(18)4-9-19-10-16-7-2-11(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)
InChIKeyDUUZARLGXGUMEI-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.90
Rot. Bonds6

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

3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 154680051) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID154680051
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCSC[n+]1ccc(-c2ncccn2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H13N3O2S.C2HF3O2/c17-12(18)4-9-19-10-16-7-2-11(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)
InChIKeyDUUZARLGXGUMEI-UHFFFAOYSA-N
XLogP0.90
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-{[2-(2-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetic acid
CID 1475721
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine-4,6-diamine
CID 52945357
Butanedioic acid;2-[(6-methyl-3-pyridinyl)methylsulfanyl]pyrimidine
CID 52947832
Butanedioic acid;2-(pyridin-3-ylmethylsulfanyl)pyrimidine
CID 54583779
2-(2-Pyridin-4-ylethylsulfanyl)-4-(trifluoromethyl)pyrimidine
CID 121584119
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-3-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164615345
2-[[4-(Carboxymethylsulfanyl)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164628058
US10266493, Example 2HH
CID 54767890
2,2-Difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid
CID 154673515
2-[4-(2-Cyanopyrimidin-4-yl)pyridin-1-ium-1-yl]ethanesulfonic acid;methyl 2,2,2-trifluoroacetate
CID 154673524
2-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673547
2-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673594

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate (CID 154680051) is 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CCSC[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)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is DUUZARLGXGUMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S.C2HF3O2/c17-12(18)4-9-19-10-16-7-2-11(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)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate?
3-[(4-pyrimidin-2-ylpyridin-1-ium-1-yl)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 389.36 g/mol, XLogP of 0.90, 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)methylsulfanyl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154680051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).