2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C12H8F2N2O3S — CID 62403472

IUPAC2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1c(F)cccc1F
InChIInChI=1S/C12H8F2N2O3S/c13-7-2-1-3-8(14)11(7)16-5-4-9(17)15-12(16)20-6-10(18)19/h1-5H,6H2,(H,18,19)
InChIKeyXANXALKUZFOIJJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403472) has the molecular formula C12H8F2N2O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403472
Molecular FormulaC12H8F2N2O3S
Molecular Weight298.27 g/mol
Exact Mass298.02
IUPAC Name2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1c(F)cccc1F
InChIInChI=1S/C12H8F2N2O3S/c13-7-2-1-3-8(14)11(7)16-5-4-9(17)15-12(16)20-6-10(18)19/h1-5H,6H2,(H,18,19)
InChIKeyXANXALKUZFOIJJ-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404177
2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404159
2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403288
2-[1-(2-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404880
2-[1-(4-fluoro-3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114840818
2-[1-(3-fluoro-4-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405043
2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403628
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403472) is 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1-c1c(F)cccc1F.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is XANXALKUZFOIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3S/c13-7-2-1-3-8(14)11(7)16-5-4-9(17)15-12(16)20-6-10(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 298.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).