tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate

C20H23BrN4O3 — CID 142611921

IUPACtert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3cncc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-18(26)23-16-6-4-14(5-7-16)13-24-8-9-25(19(24)27)17-10-15(21)11-22-12-17/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26)
InChIKeyPRPYJZOHSDWXKP-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate (PubChem CID 142611921) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate
PubChem CID142611921
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3cncc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-18(26)23-16-6-4-14(5-7-16)13-24-8-9-25(19(24)27)17-10-15(21)11-22-12-17/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26)
InChIKeyPRPYJZOHSDWXKP-UHFFFAOYSA-N
XLogP4.63
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate (CID 142611921) is tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN2CCN(c3cncc(Br)c3)C2=O)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate?
The InChIKey is PRPYJZOHSDWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-20(2,3)28-18(26)23-16-6-4-14(5-7-16)13-24-8-9-25(19(24)27)17-10-15(21)11-22-12-17/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate has a molecular weight of 447.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(5-bromo-3-pyridinyl)-2-oxoimidazolidin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 142611921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).