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

C17H21N3O3 — CID 651441

IUPAC5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIInChI=1S/C17H21N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h7-8,10-11,13H,1-6,9H2,(H2,19,20,21,22,23)
InChIKeyRLJYCZREXIWYAI-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.95
Rot. Bonds4

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

5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 651441) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID651441
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIInChI=1S/C17H21N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h7-8,10-11,13H,1-6,9H2,(H2,19,20,21,22,23)
InChIKeyRLJYCZREXIWYAI-UHFFFAOYSA-N
XLogP1.95
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.95
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-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 651441) is 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1.
What is the InChIKey of 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RLJYCZREXIWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-14-17(13-4-2-1-3-5-13,15(22)20-16(23)19-14)9-6-12-7-10-18-11-8-12/h7-8,10-11,13H,1-6,9H2,(H2,19,20,21,22,23).
What are the key properties of 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 315.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 651441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).