tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate

C12H15ClFN3O2S — CID 118464452

IUPACtert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H15ClFN3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(14)4-15-10(13)16-9/h4,7H,5-6H2,1-3H3
InChIKeyFCMJTVWVJRZCFZ-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate

tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate (PubChem CID 118464452) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
PubChem CID118464452
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Nametert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H15ClFN3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(14)4-15-10(13)16-9/h4,7H,5-6H2,1-3H3
InChIKeyFCMJTVWVJRZCFZ-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-Chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
CID 118464496
Tert-butyl 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylazetidine-1-carboxylate
CID 118464612
(R)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301719
(S)-3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301800
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302743
3-(5-Fluoro-pyrimidin-2-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302744
3-(5-Fluoro-pyrimidin-2-ylsulfanylmethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302746
4-(5-Fluoro-pyrimidin-2-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71303126
2-Chloro-5-fluoro-4-(3-methoxypropylsulfanyl)pyrimidine
CID 79075378
2-Chloro-5-fluoro-4-(2-methoxyethylsulfanyl)pyrimidine
CID 79076111
Methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
CID 79076419
Methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 79076522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate (CID 118464452) is tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The InChIKey is FCMJTVWVJRZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(14)4-15-10(13)16-9/h4,7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 2.98, 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-fluoropyrimidin-4-yl)sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 118464452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).