tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate

C14H20FN3O2 — CID 125453061

IUPACtert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
SMILESCCc1ncnc(C2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C14H20FN3O2/c1-5-10-11(15)12(17-8-16-10)9-6-18(7-9)13(19)20-14(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyLQQMCXMMHCVEMZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate

tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 125453061) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID125453061
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Nametert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
SMILESCCc1ncnc(C2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C14H20FN3O2/c1-5-10-11(15)12(17-8-16-10)9-6-18(7-9)13(19)20-14(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyLQQMCXMMHCVEMZ-UHFFFAOYSA-N
XLogP2.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4,5-diethyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 102970103
tert-butyl 3-(5-ethyl-3-pyridinyl)azetidine-1-carboxylate
CID 140928431
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 58547336
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434880
tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
CID 53493293
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate
CID 146078380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate (CID 125453061) is tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate is CCc1ncnc(C2CN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is LQQMCXMMHCVEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-5-10-11(15)12(17-8-16-10)9-6-18(7-9)13(19)20-14(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 125453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).