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

C12H8F3N5OS — CID 58712345

IUPAC5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)nc(C3CC3)n2)s[nH]c1=O
InChIInChI=1S/C12H8F3N5OS/c13-12(14,15)7-3-8(18-9(17-7)5-1-2-5)19-11-6(4-16)10(21)20-22-11/h3,5H,1-2H2,(H,20,21)(H,17,18,19)
InChIKeyFURGALPBDVTKRV-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.74
Rot. Bonds3

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

5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712345) has the molecular formula C12H8F3N5OS and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712345
Molecular FormulaC12H8F3N5OS
Molecular Weight327.29 g/mol
Exact Mass327.04
IUPAC Name5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(C(F)(F)F)nc(C3CC3)n2)s[nH]c1=O
InChIInChI=1S/C12H8F3N5OS/c13-12(14,15)7-3-8(18-9(17-7)5-1-2-5)19-11-6(4-16)10(21)20-22-11/h3,5H,1-2H2,(H,20,21)(H,17,18,19)
InChIKeyFURGALPBDVTKRV-UHFFFAOYSA-N
XLogP2.74
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712345) is 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(C(F)(F)F)nc(C3CC3)n2)s[nH]c1=O.
What is the InChIKey of 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is FURGALPBDVTKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5OS/c13-12(14,15)7-3-8(18-9(17-7)5-1-2-5)19-11-6(4-16)10(21)20-22-11/h3,5H,1-2H2,(H,20,21)(H,17,18,19).
What are the key properties of 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 327.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).