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

C12H19N4O4+ — CID 7368009

IUPAC(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C12H18N4O4/c1-15-11(18)9(10(17)14-12(15)19)8-13-2-3-16-4-6-20-7-5-16/h8-9H,2-7H2,1H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1
InChIKeyYHZUWWUCFSWSLT-TVNQGELYSA-O
MW283.31 g/mol
LogP-2.70
Rot. Bonds4

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

(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7368009) has the molecular formula C12H19N4O4+ and a molecular weight of 283.31 g/mol. Its IUPAC name is (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7368009
Molecular FormulaC12H19N4O4+
Molecular Weight283.31 g/mol
Exact Mass283.14
IUPAC Name(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C12H18N4O4/c1-15-11(18)9(10(17)14-12(15)19)8-13-2-3-16-4-6-20-7-5-16/h8-9H,2-7H2,1H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1
InChIKeyYHZUWWUCFSWSLT-TVNQGELYSA-O
XLogP-2.70
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
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 (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7368009) is (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YHZUWWUCFSWSLT-TVNQGELYSA-O. The full InChI is InChI=1S/C12H18N4O4/c1-15-11(18)9(10(17)14-12(15)19)8-13-2-3-16-4-6-20-7-5-16/h8-9H,2-7H2,1H3,(H,14,17,19)/p+1/b13-8+/t9-/m1/s1.
What are the key properties of (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 283.31 g/mol, XLogP of -2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7368009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).