2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C12H9FN2O3S — CID 62404177

IUPAC2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O3S/c13-8-1-3-9(4-2-8)15-6-5-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18)
InChIKeyHTKDGNQVDVEDPD-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.55
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62404177) has the molecular formula C12H9FN2O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62404177
Molecular FormulaC12H9FN2O3S
Molecular Weight280.28 g/mol
Exact Mass280.03
IUPAC Name2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1-c1ccc(F)cc1
InChIInChI=1S/C12H9FN2O3S/c13-8-1-3-9(4-2-8)15-6-5-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18)
InChIKeyHTKDGNQVDVEDPD-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403628
2-[1-(2,5-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404159
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
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-(2,6-difluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403472
2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403288
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[1-(2-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404880
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 82131580
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62404177) is 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is HTKDGNQVDVEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3S/c13-8-1-3-9(4-2-8)15-6-5-10(16)14-12(15)19-7-11(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62404177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).