1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C13H21N4O4+ — CID 6997914

IUPAC1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N4O4/c1-15-11(18)10(12(19)16(2)13(15)20)9-14-3-4-17-5-7-21-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+
InChIKeyCRDXESJQMXZLNU-NTEUORMPSA-O
MW297.33 g/mol
LogP-2.36
Rot. Bonds4

About 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6997914) has the molecular formula C13H21N4O4+ and a molecular weight of 297.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6997914
Molecular FormulaC13H21N4O4+
Molecular Weight297.33 g/mol
Exact Mass297.16
IUPAC Name1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H20N4O4/c1-15-11(18)10(12(19)16(2)13(15)20)9-14-3-4-17-5-7-21-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+
InChIKeyCRDXESJQMXZLNU-NTEUORMPSA-O
XLogP-2.36
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 6997914) is 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CRDXESJQMXZLNU-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O4/c1-15-11(18)10(12(19)16(2)13(15)20)9-14-3-4-17-5-7-21-8-6-17/h9-10H,3-8H2,1-2H3/p+1/b14-9+.
What are the key properties of 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 297.33 g/mol, XLogP of -2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6997914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).