tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

C21H24FN3O3 — CID 178109138

IUPACtert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1
InChIInChI=1S/C21H24FN3O3/c1-13-11-14(2)23-18(17(13)22)25-10-9-24(20(25)27)16-8-6-7-15(12-16)19(26)28-21(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyDHNQKMHFBKBCGM-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (PubChem CID 178109138) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
PubChem CID178109138
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nametert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1
InChIInChI=1S/C21H24FN3O3/c1-13-11-14(2)23-18(17(13)22)25-10-9-24(20(25)27)16-8-6-7-15(12-16)19(26)28-21(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyDHNQKMHFBKBCGM-UHFFFAOYSA-N
XLogP4.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (CID 178109138) is tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is Cc1cc(C)c(F)c(N2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C2=O)n1.
What is the InChIKey of tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The InChIKey is DHNQKMHFBKBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-13-11-14(2)23-18(17(13)22)25-10-9-24(20(25)27)16-8-6-7-15(12-16)19(26)28-21(3,4)5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate has a molecular weight of 385.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-fluoro-4,6-dimethyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 178109138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).