ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

C11H9F3N4O3S — CID 135537961

IUPACethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C11H9F3N4O3S/c1-2-21-8(20)5-4-22-10(15-5)18-9-16-6(11(12,13)14)3-7(19)17-9/h3-4H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyFGCIEPXUDMOZHU-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 135537961) has the molecular formula C11H9F3N4O3S and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID135537961
Molecular FormulaC11H9F3N4O3S
Molecular Weight334.28 g/mol
Exact Mass334.03
IUPAC Nameethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C11H9F3N4O3S/c1-2-21-8(20)5-4-22-10(15-5)18-9-16-6(11(12,13)14)3-7(19)17-9/h3-4H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyFGCIEPXUDMOZHU-UHFFFAOYSA-N
XLogP2.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 135537961) is ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(C(F)(F)F)cc(=O)[nH]2)n1.
What is the InChIKey of ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is FGCIEPXUDMOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3S/c1-2-21-8(20)5-4-22-10(15-5)18-9-16-6(11(12,13)14)3-7(19)17-9/h3-4H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 334.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).