2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C13H9BrF3N3O2S — CID 136706599

IUPAC2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3N3O2S/c14-7-3-1-6(2-4-7)10(11(18)22)23-12-19-8(13(15,16)17)5-9(21)20-12/h1-5,10H,(H2,18,22)(H,19,20,21)
InChIKeyREJCTXWQEHTHCT-UHFFFAOYSA-N
MW408.20 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136706599) has the molecular formula C13H9BrF3N3O2S and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136706599
Molecular FormulaC13H9BrF3N3O2S
Molecular Weight408.20 g/mol
Exact Mass406.96
IUPAC Name2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3N3O2S/c14-7-3-1-6(2-4-7)10(11(18)22)23-12-19-8(13(15,16)17)5-9(21)20-12/h1-5,10H,(H2,18,22)(H,19,20,21)
InChIKeyREJCTXWQEHTHCT-UHFFFAOYSA-N
XLogP2.87
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-2-phenylacetamide
CID 136797588
2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
2-(4-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741309
2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136923310
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
2-[1-(4-methoxyphenyl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706532
N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136706622
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136706599) is 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is NC(=O)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is REJCTXWQEHTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2S/c14-7-3-1-6(2-4-7)10(11(18)22)23-12-19-8(13(15,16)17)5-9(21)20-12/h1-5,10H,(H2,18,22)(H,19,20,21).
What are the key properties of 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 408.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136706599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).