5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C13H15N3O3 — CID 2292509

IUPAC5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H15N3O3/c1-2-13(6-3-9-4-7-14-8-5-9)10(17)15-12(19)16-11(13)18/h4-5,7-8H,2-3,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyMJLMKZSRIPQLJT-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.78
Rot. Bonds4

About 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2292509) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2292509
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H15N3O3/c1-2-13(6-3-9-4-7-14-8-5-9)10(17)15-12(19)16-11(13)18/h4-5,7-8H,2-3,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyMJLMKZSRIPQLJT-UHFFFAOYSA-N
XLogP0.78
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2292509) is 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CCC1(CCc2ccncc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MJLMKZSRIPQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-13(6-3-9-4-7-14-8-5-9)10(17)15-12(19)16-11(13)18/h4-5,7-8H,2-3,6H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 261.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).