1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione

C12H19N3O3 — CID 112600076

IUPAC1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C2CCN(C)C2)C1=O
InChIInChI=1S/C12H19N3O3/c1-3-4-9-10(16)13-12(18)15(11(9)17)8-5-6-14(2)7-8/h8-9H,3-7H2,1-2H3,(H,13,16,18)
InChIKeyUPSWCJYNWQGITK-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.19
Rot. Bonds3

About 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione

1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 112600076) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID112600076
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C2CCN(C)C2)C1=O
InChIInChI=1S/C12H19N3O3/c1-3-4-9-10(16)13-12(18)15(11(9)17)8-5-6-14(2)7-8/h8-9H,3-7H2,1-2H3,(H,13,16,18)
InChIKeyUPSWCJYNWQGITK-UHFFFAOYSA-N
XLogP0.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.19
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 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 112600076) is 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(C2CCN(C)C2)C1=O.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UPSWCJYNWQGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-9-10(16)13-12(18)15(11(9)17)8-5-6-14(2)7-8/h8-9H,3-7H2,1-2H3,(H,13,16,18).
What are the key properties of 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 253.30 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112600076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).