ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate

C16H12F3N5O2S — CID 134154875

IUPACethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncccn2)nc1-c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H12F3N5O2S/c1-2-26-13(25)12-11(10-8-9(4-7-20-10)16(17,18)19)23-15(27-12)24-14-21-5-3-6-22-14/h3-8H,2H2,1H3,(H,21,22,23,24)
InChIKeyVEHRQHVOTCGLCQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate

ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate (PubChem CID 134154875) has the molecular formula C16H12F3N5O2S and a molecular weight of 395.37 g/mol. Its IUPAC name is ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate
PubChem CID134154875
Molecular FormulaC16H12F3N5O2S
Molecular Weight395.37 g/mol
Exact Mass395.07
IUPAC Nameethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncccn2)nc1-c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H12F3N5O2S/c1-2-26-13(25)12-11(10-8-9(4-7-20-10)16(17,18)19)23-15(27-12)24-14-21-5-3-6-22-14/h3-8H,2H2,1H3,(H,21,22,23,24)
InChIKeyVEHRQHVOTCGLCQ-UHFFFAOYSA-N
XLogP3.93
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate (CID 134154875) is ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ncccn2)nc1-c1cc(C(F)(F)F)ccn1.
What is the InChIKey of ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is VEHRQHVOTCGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2S/c1-2-26-13(25)12-11(10-8-9(4-7-20-10)16(17,18)19)23-15(27-12)24-14-21-5-3-6-22-14/h3-8H,2H2,1H3,(H,21,22,23,24).
What are the key properties of ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate?
ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyrimidin-2-ylamino)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134154875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).