2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C13H9F3N2O3S — CID 1481693

IUPAC2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-6-10(19)18(8-4-2-1-3-5-8)12(17-9)22-7-11(20)21/h1-6H,7H2,(H,20,21)
InChIKeyDAJKMLLUNJAJKW-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.43
Rot. Bonds4

About 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 1481693) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID1481693
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-6-10(19)18(8-4-2-1-3-5-8)12(17-9)22-7-11(20)21/h1-6H,7H2,(H,20,21)
InChIKeyDAJKMLLUNJAJKW-UHFFFAOYSA-N
XLogP2.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BC11-38
CID 2052828
1-(4-Fluorophenyl)-2-(methylsulfanyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704117
N-(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-N-(2-fluoro-phenyl)-acetamide
CID 646627
2-(methylthio)-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756732
3-(4-fluorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756752
2-(ethylthio)-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756753
3-(4-fluorophenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3238661
2-{[1-(2-fluorophenyl)-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-methyl-N-phenylacetamide
CID 135402173
2-(6-hydroxy-1-methyl-4-oxopyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135431911
N-tert-butyl-2-[1-(2-fluorophenyl)-6-hydroxy-4-oxopyrimidin-2-yl]sulfanylacetamide
CID 135449212
N-(3-fluorophenyl)-2-(4-hydroxy-6-oxo-1-propylpyrimidin-2-yl)sulfanylacetamide
CID 135558611
3-(2-Fluorophenyl)-6-hydroxy-2-propylsulfanylpyrimidin-4-one
CID 156013043

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 1481693) is 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1.
What is the InChIKey of 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is DAJKMLLUNJAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)9-6-10(19)18(8-4-2-1-3-5-8)12(17-9)22-7-11(20)21/h1-6H,7H2,(H,20,21).
What are the key properties of 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 330.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 1481693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).