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

C13H16N4O2 — CID 140873587

IUPAC3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione
SMILESC=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-7-11(18)17-9(12(19)16-7)5-8-10(13(2,3)4)15-6-14-8/h5-6H,1H2,2-4H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyZFPLDDBOAOGDSY-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.68
Rot. Bonds1

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

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione (PubChem CID 140873587) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione
PubChem CID140873587
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione
SMILESC=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-7-11(18)17-9(12(19)16-7)5-8-10(13(2,3)4)15-6-14-8/h5-6H,1H2,2-4H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyZFPLDDBOAOGDSY-UHFFFAOYSA-N
XLogP-0.68
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3E,6E)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 21031472
(3Z,6Z)-3-[(4-aminophenyl)methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 89371670
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(4-methyl-1H-pyrazol-5-yl)methylidene]piperazine-2,5-dione
CID 136631052
(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(1-methylpyrrol-2-yl)methylidene]piperazine-2,5-dione
CID 21031397
(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
CID 21031428
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2,3-dimethylphenyl)methylidene]piperazine-2,5-dione
CID 58649700
(3E,6E)-3-benzylidene-6-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 23404655
(3Z,6Z)-3-[[3-tert-butyl-6-hydroxy-2-(iodomethyl)phenyl]methylidene]-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 89367142
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-([1,3]dioxolo[4,5-c]pyridin-4-ylmethylidene)piperazine-2,5-dione
CID 58852022
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(2-methoxy-6-methylphenyl)methylidene]piperazine-2,5-dione
CID 58459662
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 134152054
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(E)-3-(3-methylphenyl)prop-2-enylidene]piperazine-2,5-dione
CID 166987529

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione?
The IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione (CID 140873587) is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione.
What is the SMILES notation for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione?
The canonical SMILES for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione is C=c1[nH]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O.
What is the InChIKey of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione?
The InChIKey is ZFPLDDBOAOGDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-7-11(18)17-9(12(19)16-7)5-8-10(13(2,3)4)15-6-14-8/h5-6H,1H2,2-4H3,(H,14,15)(H,16,19)(H,17,18).
What are the key properties of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione?
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione has a molecular weight of 260.30 g/mol, XLogP of -0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 140873587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).