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

C9H4F3N5OS — CID 58712280

IUPAC3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C9H4F3N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8/h1,3H,(H,17,18)(H,14,15,16)
InChIKeyVVJMBMWWIXMYFO-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.86
Rot. Bonds2

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

3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 58712280) has the molecular formula C9H4F3N5OS and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID58712280
Molecular FormulaC9H4F3N5OS
Molecular Weight287.23 g/mol
Exact Mass287.01
IUPAC Name3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O
InChIInChI=1S/C9H4F3N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8/h1,3H,(H,17,18)(H,14,15,16)
InChIKeyVVJMBMWWIXMYFO-UHFFFAOYSA-N
XLogP1.86
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile (CID 58712280) is 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(C(F)(F)F)ncn2)s[nH]c1=O.
What is the InChIKey of 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is VVJMBMWWIXMYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N5OS/c10-9(11,12)5-1-6(15-3-14-5)16-8-4(2-13)7(18)17-19-8/h1,3H,(H,17,18)(H,14,15,16).
What are the key properties of 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile?
3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 287.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).