tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate

C17H17F3N6O3S — CID 165395291

IUPACtert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
SMILESCSc1nc(-c2noc(C3=NCN(C(=O)OC(C)(C)C)C=C3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N6O3S/c1-16(2,3)28-15(27)26-6-5-9(21-8-26)13-24-12(25-29-13)10-7-11(17(18,19)20)23-14(22-10)30-4/h5-7H,8H2,1-4H3
InChIKeyJKMZCVDWASWYFH-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate

tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate (PubChem CID 165395291) has the molecular formula C17H17F3N6O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
PubChem CID165395291
Molecular FormulaC17H17F3N6O3S
Molecular Weight442.42 g/mol
Exact Mass442.10
IUPAC Nametert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
SMILESCSc1nc(-c2noc(C3=NCN(C(=O)OC(C)(C)C)C=C3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N6O3S/c1-16(2,3)28-15(27)26-6-5-9(21-8-26)13-24-12(25-29-13)10-7-11(17(18,19)20)23-14(22-10)30-4/h5-7H,8H2,1-4H3
InChIKeyJKMZCVDWASWYFH-UHFFFAOYSA-N
XLogP3.78
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2,2-difluoro-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395287
tert-butyl 4-[3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate
CID 165395293
tert-butyl 4-[2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 165395296
Tert-butyl 4-[3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 165395308
tert-butyl 4-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 165395328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate (CID 165395291) is tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate is CSc1nc(-c2noc(C3=NCN(C(=O)OC(C)(C)C)C=C3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
The InChIKey is JKMZCVDWASWYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3S/c1-16(2,3)28-15(27)26-6-5-9(21-8-26)13-24-12(25-29-13)10-7-11(17(18,19)20)23-14(22-10)30-4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate?
tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 165395291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).