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

C13H12FN3O3S — CID 136886229

IUPAC3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C13H12FN3O3S/c1-2-3-7-6-9(18)17-13(16-7)21-11-10(14)8(12(19)20)4-5-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyCXTLKVGPCMQLHC-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.11
Rot. Bonds5

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

3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 136886229) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID136886229
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1
InChIInChI=1S/C13H12FN3O3S/c1-2-3-7-6-9(18)17-13(16-7)21-11-10(14)8(12(19)20)4-5-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyCXTLKVGPCMQLHC-UHFFFAOYSA-N
XLogP2.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
2-[[3-(ethylaminomethyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136835807
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-[[3-(2-aminopropyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136794755
2-(2-acetyl-3-fluorophenyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135882385
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136995221
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (CID 136886229) is 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is CCCc1cc(=O)[nH]c(Sc2nccc(C(=O)O)c2F)n1.
What is the InChIKey of 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is CXTLKVGPCMQLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-2-3-7-6-9(18)17-13(16-7)21-11-10(14)8(12(19)20)4-5-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 136886229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).