5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C12H19N3O3 — CID 12010771

IUPAC5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1CNCC1C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H19N3O3/c1-4-7-5-13-6-8(7)9-10(16)14(2)12(18)15(3)11(9)17/h7-9,13H,4-6H2,1-3H3
InChIKeyGRJMGWFWEWGEJW-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.10
Rot. Bonds2

About 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 12010771) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID12010771
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1CNCC1C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H19N3O3/c1-4-7-5-13-6-8(7)9-10(16)14(2)12(18)15(3)11(9)17/h7-9,13H,4-6H2,1-3H3
InChIKeyGRJMGWFWEWGEJW-UHFFFAOYSA-N
XLogP-0.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 12010771) is 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCC1CNCC1C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GRJMGWFWEWGEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-7-5-13-6-8(7)9-10(16)14(2)12(18)15(3)11(9)17/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 253.30 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpyrrolidin-3-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12010771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).