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

C14H20N4O4 — CID 7027115

IUPAC1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N(C)C1=O
InChIInChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/b15-9+
InChIKeyXGKUEOVZSSCLNM-OQLLNIDSSA-N
MW308.34 g/mol
LogP-0.26
Rot. Bonds5

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

1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7027115) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7027115
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N(C)C1=O
InChIInChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/b15-9+
InChIKeyXGKUEOVZSSCLNM-OQLLNIDSSA-N
XLogP-0.26
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7027115) is 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XGKUEOVZSSCLNM-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-16-12(20)10(13(21)17(2)14(16)22)9-15-6-4-8-18-7-3-5-11(18)19/h9-10H,3-8H2,1-2H3/b15-9+.
What are the key properties of 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 308.34 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7027115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).