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

C13H9BrF3N3O2S — CID 135438306

IUPACN-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3N3O2S/c14-7-1-3-8(4-2-7)18-11(22)6-23-12-19-9(13(15,16)17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H,19,20,21)
InChIKeyBMZQTPIUCITDJP-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.28
Rot. Bonds4

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

N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135438306) has the molecular formula C13H9BrF3N3O2S and a molecular weight of 408.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135438306
Molecular FormulaC13H9BrF3N3O2S
Molecular Weight408.20 g/mol
Exact Mass406.96
IUPAC NameN-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H9BrF3N3O2S/c14-7-1-3-8(4-2-7)18-11(22)6-23-12-19-9(13(15,16)17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H,19,20,21)
InChIKeyBMZQTPIUCITDJP-UHFFFAOYSA-N
XLogP3.28
TPSA74.85 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 ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135438306) is N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is BMZQTPIUCITDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O2S/c14-7-1-3-8(4-2-7)18-11(22)6-23-12-19-9(13(15,16)17)5-10(21)20-12/h1-5H,6H2,(H,18,22)(H,19,20,21).
What are the key properties of N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 408.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).