5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione

C14H19N3O3 — CID 14384

IUPAC5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC#CCN2CCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H19N3O3/c1-2-14(11(18)15-13(20)16-12(14)19)7-3-4-8-17-9-5-6-10-17/h2,5-10H2,1H3,(H2,15,16,18,19,20)
InChIKeyZKEHPXDIQKWNOW-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.24
Rot. Bonds3

About 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione

5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione (PubChem CID 14384) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione
PubChem CID14384
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC#CCN2CCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H19N3O3/c1-2-14(11(18)15-13(20)16-12(14)19)7-3-4-8-17-9-5-6-10-17/h2,5-10H2,1H3,(H2,15,16,18,19,20)
InChIKeyZKEHPXDIQKWNOW-UHFFFAOYSA-N
XLogP0.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione (CID 14384) is 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione is CCC1(CC#CCN2CCCC2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZKEHPXDIQKWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-14(11(18)15-13(20)16-12(14)19)7-3-4-8-17-9-5-6-10-17/h2,5-10H2,1H3,(H2,15,16,18,19,20).
What are the key properties of 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione?
5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 277.32 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(4-pyrrolidin-1-ylbut-2-ynyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 14384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).