(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C14H21N4O4+ — CID 6998275

IUPAC(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C14H20N4O4/c1-2-4-18-13(20)11(12(19)16-14(18)21)10-15-3-5-17-6-8-22-9-7-17/h2,10-11H,1,3-9H2,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1
InChIKeyIIWCPNCWRURCLA-KBVGCWLLSA-O
MW309.35 g/mol
LogP-2.15
Rot. Bonds6

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

(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6998275) has the molecular formula C14H21N4O4+ and a molecular weight of 309.35 g/mol. Its IUPAC name is (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6998275
Molecular FormulaC14H21N4O4+
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Name(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C14H20N4O4/c1-2-4-18-13(20)11(12(19)16-14(18)21)10-15-3-5-17-6-8-22-9-7-17/h2,10-11H,1,3-9H2,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1
InChIKeyIIWCPNCWRURCLA-KBVGCWLLSA-O
XLogP-2.15
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-2.15
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6955786
(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995333
(5R)-5-(2-piperidin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995334
1,3-Dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997914
(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6998276
1,3-Dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059853
5-(3-Morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7348880
5-(3-Morpholin-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7348881
(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367647
(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367648
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
(5R)-1-butyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367745

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6998275) is (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)[C@H](/C=N/CC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IIWCPNCWRURCLA-KBVGCWLLSA-O. The full InChI is InChI=1S/C14H20N4O4/c1-2-4-18-13(20)11(12(19)16-14(18)21)10-15-3-5-17-6-8-22-9-7-17/h2,10-11H,1,3-9H2,(H,16,19,21)/p+1/b15-10+/t11-/m0/s1.
What are the key properties of (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 309.35 g/mol, XLogP of -2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6998275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).