3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid

C11H8FN3O3S — CID 136886230

IUPAC3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C11H8FN3O3S/c1-5-4-7(16)15-11(14-5)19-9-8(12)6(10(17)18)2-3-13-9/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyQNMIWJULDVDCOQ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.46
Rot. Bonds3

About 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid

3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 136886230) has the molecular formula C11H8FN3O3S and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID136886230
Molecular FormulaC11H8FN3O3S
Molecular Weight281.27 g/mol
Exact Mass281.03
IUPAC Name3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C11H8FN3O3S/c1-5-4-7(16)15-11(14-5)19-9-8(12)6(10(17)18)2-3-13-9/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyQNMIWJULDVDCOQ-UHFFFAOYSA-N
XLogP1.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
3-fluoro-2-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 105382754
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid
CID 105382801
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
5-chloro-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylic acid
CID 135933580
3-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382795
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylpyridine-4-carboxylic acid
CID 105382751
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (CID 136886230) is 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is Cc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1.
What is the InChIKey of 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is QNMIWJULDVDCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3S/c1-5-4-7(16)15-11(14-5)19-9-8(12)6(10(17)18)2-3-13-9/h2-4H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 136886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).