2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid

C10H8FN5O2S — CID 105382801

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid
SMILESNc1cc(N)nc(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C10H8FN5O2S/c11-7-4(9(17)18)1-2-14-8(7)19-10-15-5(12)3-6(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16)
InChIKeyCRSOAWTUGWAWQK-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.02
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid (PubChem CID 105382801) has the molecular formula C10H8FN5O2S and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid
PubChem CID105382801
Molecular FormulaC10H8FN5O2S
Molecular Weight281.27 g/mol
Exact Mass281.04
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid
SMILESNc1cc(N)nc(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C10H8FN5O2S/c11-7-4(9(17)18)1-2-14-8(7)19-10-15-5(12)3-6(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16)
InChIKeyCRSOAWTUGWAWQK-UHFFFAOYSA-N
XLogP1.02
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-2-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 105382754
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
3-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382795
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776
3-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382764
3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylpyridine-4-carboxylic acid
CID 105382751
3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 107063739
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
2-(4-aminobut-1-enyl)-3-fluoropyridine-4-carboxylic acid
CID 170487315
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
5-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920118
3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid (CID 105382801) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid is Nc1cc(N)nc(Sc2nccc(C(=O)O)c2F)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid?
The InChIKey is CRSOAWTUGWAWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O2S/c11-7-4(9(17)18)1-2-14-8(7)19-10-15-5(12)3-6(13)16-10/h1-3H,(H,17,18)(H4,12,13,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 105382801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).