2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid

C14H15FN2O4S — CID 70198911

IUPAC2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid
SMILESCCSC1=NC(O)=C(F)C(C(=O)O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15FN2O4S/c1-3-22-14-16-12(18)10(15)11(13(19)20)17(14)8-4-6-9(21-2)7-5-8/h4-7,11,18H,3H2,1-2H3,(H,19,20)
InChIKeyZAZKEOBKFIFCOJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.77
Rot. Bonds4

About 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid

2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid (PubChem CID 70198911) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid
PubChem CID70198911
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid
SMILESCCSC1=NC(O)=C(F)C(C(=O)O)N1c1ccc(OC)cc1
InChIInChI=1S/C14H15FN2O4S/c1-3-22-14-16-12(18)10(15)11(13(19)20)17(14)8-4-6-9(21-2)7-5-8/h4-7,11,18H,3H2,1-2H3,(H,19,20)
InChIKeyZAZKEOBKFIFCOJ-UHFFFAOYSA-N
XLogP2.77
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid (CID 70198911) is 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid is CCSC1=NC(O)=C(F)C(C(=O)O)N1c1ccc(OC)cc1.
What is the InChIKey of 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid?
The InChIKey is ZAZKEOBKFIFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-3-22-14-16-12(18)10(15)11(13(19)20)17(14)8-4-6-9(21-2)7-5-8/h4-7,11,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid?
2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-fluoro-6-hydroxy-3-(4-methoxyphenyl)-4H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 70198911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).