2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C12H8F2N2O3S — CID 62404159

IUPAC2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1cc(F)ccc1F
InChIInChI=1S/C12H8F2N2O3S/c13-7-1-2-8(14)9(5-7)16-4-3-10(17)15-12(16)20-6-11(18)19/h1-5H,6H2,(H,18,19)
InChIKeyKLOAWANVNKAOQD-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62404159) has the molecular formula C12H8F2N2O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62404159
Molecular FormulaC12H8F2N2O3S
Molecular Weight298.27 g/mol
Exact Mass298.02
IUPAC Name2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1cc(F)ccc1F
InChIInChI=1S/C12H8F2N2O3S/c13-7-1-2-8(14)9(5-7)16-4-3-10(17)15-12(16)20-6-11(18)19/h1-5H,6H2,(H,18,19)
InChIKeyKLOAWANVNKAOQD-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62404159) is 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1-c1cc(F)ccc1F.
What is the InChIKey of 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is KLOAWANVNKAOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3S/c13-7-1-2-8(14)9(5-7)16-4-3-10(17)15-12(16)20-6-11(18)19/h1-5H,6H2,(H,18,19).
What are the key properties of 2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(2,5-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-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62404159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).