5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

C9H3BrF3N5OS — CID 58712237

IUPAC5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)nc(Br)n2)s[nH]c1=O
InChIInChI=1S/C9H3BrF3N5OS/c10-8-15-4(9(11,12)13)1-5(17-8)16-7-3(2-14)6(19)18-20-7/h1H,(H,18,19)(H,15,16,17)
InChIKeyATFUUPDLYPLWFR-UHFFFAOYSA-N
MW366.12 g/mol
LogP2.62
Rot. Bonds2

About 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712237) has the molecular formula C9H3BrF3N5OS and a molecular weight of 366.12 g/mol. Its IUPAC name is 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712237
Molecular FormulaC9H3BrF3N5OS
Molecular Weight366.12 g/mol
Exact Mass364.92
IUPAC Name5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)nc(Br)n2)s[nH]c1=O
InChIInChI=1S/C9H3BrF3N5OS/c10-8-15-4(9(11,12)13)1-5(17-8)16-7-3(2-14)6(19)18-20-7/h1H,(H,18,19)(H,15,16,17)
InChIKeyATFUUPDLYPLWFR-UHFFFAOYSA-N
XLogP2.62
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712237) is 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(C(F)(F)F)nc(Br)n2)s[nH]c1=O.
What is the InChIKey of 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is ATFUUPDLYPLWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF3N5OS/c10-8-15-4(9(11,12)13)1-5(17-8)16-7-3(2-14)6(19)18-20-7/h1H,(H,18,19)(H,15,16,17).
What are the key properties of 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 366.12 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).