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

C18H19N5O2 — CID 21031428

IUPAC(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccn2)[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-18(2,3)15-12(20-10-21-15)9-14-17(25)22-13(16(24)23-14)8-11-6-4-5-7-19-11/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b13-8+,14-9+
InChIKeyDNNKGWRWUFRBAI-UQNWOCKMSA-N
MW337.38 g/mol
LogP0.14
Rot. Bonds2

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

(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 21031428) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
PubChem CID21031428
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccn2)[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-18(2,3)15-12(20-10-21-15)9-14-17(25)22-13(16(24)23-14)8-11-6-4-5-7-19-11/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b13-8+,14-9+
InChIKeyDNNKGWRWUFRBAI-UQNWOCKMSA-N
XLogP0.14
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione (CID 21031428) is (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1/[nH]c(=O)/c(=C\c2ccccn2)[nH]c1=O.
What is the InChIKey of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is DNNKGWRWUFRBAI-UQNWOCKMSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-18(2,3)15-12(20-10-21-15)9-14-17(25)22-13(16(24)23-14)8-11-6-4-5-7-19-11/h4-10H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b13-8+,14-9+.
What are the key properties of (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione?
(3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 337.38 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 21031428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).