tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate

C13H15ClF3N3O2S — CID 118464612

IUPACtert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C13H15ClF3N3O2S/c1-12(2,3)22-11(21)20-5-7(6-20)23-9-8(13(15,16)17)4-18-10(14)19-9/h4,7H,5-6H2,1-3H3
InChIKeyZBWNFFAQOXTINP-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate

tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate (PubChem CID 118464612) has the molecular formula C13H15ClF3N3O2S and a molecular weight of 369.80 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate
PubChem CID118464612
Molecular FormulaC13H15ClF3N3O2S
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC Nametert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C13H15ClF3N3O2S/c1-12(2,3)22-11(21)20-5-7(6-20)23-9-8(13(15,16)17)4-18-10(14)19-9/h4,7H,5-6H2,1-3H3
InChIKeyZBWNFFAQOXTINP-UHFFFAOYSA-N
XLogP3.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464452
1-[3-(2-Chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
CID 118464496
2-Chloro-4-(1-methylsulfonylazetidin-3-yl)sulfanyl-5-(trifluoromethyl)pyrimidine
CID 118464611
2-Chloro-4-(oxetan-3-ylsulfanyl)-5-(trifluoromethyl)pyrimidine
CID 168894334
Tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 116687242
Tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
CID 118464459
Methyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
CID 79073227
Tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
CID 116687236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate (CID 118464612) is tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate?
The InChIKey is ZBWNFFAQOXTINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2S/c1-12(2,3)22-11(21)20-5-7(6-20)23-9-8(13(15,16)17)4-18-10(14)19-9/h4,7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate?
tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate has a molecular weight of 369.80 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 118464612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).