2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid

C10H3F4N3O2S — CID 22001935

IUPAC2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C10H3F4N3O2S/c11-4-6(5(12)8(14)17-7(4)13)20-10-15-1-3(2-16-10)9(18)19/h1-2H,(H,18,19)
InChIKeyHWEHPCUFHUKIJH-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.28
Rot. Bonds3

About 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid

2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 22001935) has the molecular formula C10H3F4N3O2S and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
PubChem CID22001935
Molecular FormulaC10H3F4N3O2S
Molecular Weight305.21 g/mol
Exact Mass304.99
IUPAC Name2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C10H3F4N3O2S/c11-4-6(5(12)8(14)17-7(4)13)20-10-15-1-3(2-16-10)9(18)19/h1-2H,(H,18,19)
InChIKeyHWEHPCUFHUKIJH-UHFFFAOYSA-N
XLogP2.28
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
CID 22001796
Ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
CID 22001799
4-Amino-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 22001931
2-[(2,3,5-Trifluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid
CID 154449455
4-Methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine-5-carboxylic acid
CID 83178708
2-(5-Fluoropyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 104606105
4-[(5-Fluoro-3-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 105567678
2-Ethyl-4-[(5-fluoro-3-pyridinyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
CID 105567679
5-Fluoro-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 108067598
5-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 108067628
5-Fluoro-2-pyrimidin-4-ylsulfanylpyridine-3-carboxylic acid
CID 108067650
4-(3,4-Difluorophenyl)sulfanylpyrimidine-5-carboxylic acid
CID 114214956

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid (CID 22001935) is 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Sc2c(F)c(F)nc(F)c2F)nc1.
What is the InChIKey of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is HWEHPCUFHUKIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F4N3O2S/c11-4-6(5(12)8(14)17-7(4)13)20-10-15-1-3(2-16-10)9(18)19/h1-2H,(H,18,19).
What are the key properties of 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid?
2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 305.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22001935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).