1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione

C12H17N3O4 — CID 112601053

IUPAC1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(CC2CCC(=O)N2)C1=O
InChIInChI=1S/C12H17N3O4/c1-2-3-8-10(17)14-12(19)15(11(8)18)6-7-4-5-9(16)13-7/h7-8H,2-6H2,1H3,(H,13,16)(H,14,17,19)
InChIKeyHAOVPMOVQOHZRP-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.24
Rot. Bonds4

About 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione

1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 112601053) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID112601053
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(CC2CCC(=O)N2)C1=O
InChIInChI=1S/C12H17N3O4/c1-2-3-8-10(17)14-12(19)15(11(8)18)6-7-4-5-9(16)13-7/h7-8H,2-6H2,1H3,(H,13,16)(H,14,17,19)
InChIKeyHAOVPMOVQOHZRP-UHFFFAOYSA-N
XLogP-0.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (CID 112601053) is 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(CC2CCC(=O)N2)C1=O.
What is the InChIKey of 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HAOVPMOVQOHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-8-10(17)14-12(19)15(11(8)18)6-7-4-5-9(16)13-7/h7-8H,2-6H2,1H3,(H,13,16)(H,14,17,19).
What are the key properties of 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 267.28 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112601053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).