1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone

C11H8ClF3N4OS — CID 23545893

IUPAC1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc(Cl)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C11H8ClF3N4OS/c1-4-8(5(2)20)21-10(16-4)19-9-17-6(11(13,14)15)3-7(12)18-9/h3H,1-2H3,(H,16,17,18,19)
InChIKeyFOHHNRRQFFWQNZ-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.86
Rot. Bonds3

About 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 23545893) has the molecular formula C11H8ClF3N4OS and a molecular weight of 336.73 g/mol. Its IUPAC name is 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID23545893
Molecular FormulaC11H8ClF3N4OS
Molecular Weight336.73 g/mol
Exact Mass336.01
IUPAC Name1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc(Cl)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C11H8ClF3N4OS/c1-4-8(5(2)20)21-10(16-4)19-9-17-6(11(13,14)15)3-7(12)18-9/h3H,1-2H3,(H,16,17,18,19)
InChIKeyFOHHNRRQFFWQNZ-UHFFFAOYSA-N
XLogP3.86
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 23545893) is 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2nc(Cl)cc(C(F)(F)F)n2)nc1C.
What is the InChIKey of 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is FOHHNRRQFFWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4OS/c1-4-8(5(2)20)21-10(16-4)19-9-17-6(11(13,14)15)3-7(12)18-9/h3H,1-2H3,(H,16,17,18,19).
What are the key properties of 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 336.73 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 23545893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).