3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C17H17BrN4O3 — CID 72627667

IUPAC3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Br)o2)[nH]c1=O
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyOKNRXZAJHYFDAU-UHFFFAOYSA-N
MW405.25 g/mol
LogP1.10
Rot. Bonds2

About 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 72627667) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID72627667
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Br)o2)[nH]c1=O
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyOKNRXZAJHYFDAU-UHFFFAOYSA-N
XLogP1.10
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 72627667) is 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Br)o2)[nH]c1=O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is OKNRXZAJHYFDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23).
What are the key properties of 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 405.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 72627667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).