4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C12H13F3N2S — CID 138497297

IUPAC4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C12H13F3N2S/c1-11(2,3)9-8-4-7(5-12(13,14)15)18-10(8)17-6-16-9/h4,6H,5H2,1-3H3
InChIKeyHWVUEAUFJCOGAZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.09
Rot. Bonds1

About 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 138497297) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID138497297
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1ncnc2sc(CC(F)(F)F)cc12
InChIInChI=1S/C12H13F3N2S/c1-11(2,3)9-8-4-7(5-12(13,14)15)18-10(8)17-6-16-9/h4,6H,5H2,1-3H3
InChIKeyHWVUEAUFJCOGAZ-UHFFFAOYSA-N
XLogP4.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286022
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 146669583
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 151424092
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
(2S,4R)-4-(aminomethyl)-5-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pentan-2-ol
CID 146669573
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
piperidin-1-yl-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanol
CID 147124961
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
4-[5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364816
4-[(3aR,7aR)-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139323163

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 138497297) is 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC(C)(C)c1ncnc2sc(CC(F)(F)F)cc12.
What is the InChIKey of 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is HWVUEAUFJCOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-11(2,3)9-8-4-7(5-12(13,14)15)18-10(8)17-6-16-9/h4,6H,5H2,1-3H3.
What are the key properties of 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 274.31 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 138497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).