2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C13H9F3N2O3S — CID 136923123

IUPAC2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-3-1-2-4-8(7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyPZGKBGYTUHWDHW-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.78
Rot. Bonds4

About 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 136923123) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID136923123
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-3-1-2-4-8(7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyPZGKBGYTUHWDHW-UHFFFAOYSA-N
XLogP2.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
N-[4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 136797557
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025450
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172744451

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 136923123) is 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is PZGKBGYTUHWDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-3-1-2-4-8(7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).