5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H20N4O3 — CID 7461968

IUPAC5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCN(C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/b14-9+
InChIKeyUMLVEURNKHZZSO-NTEUORMPSA-N
MW280.33 g/mol
LogP-0.11
Rot. Bonds6

About 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461968) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7461968
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCN(C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/b14-9+
InChIKeyUMLVEURNKHZZSO-NTEUORMPSA-N
XLogP-0.11
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
Diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367783
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367784
Dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367803
5-[2-(Dimethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367804
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461605
Trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461628
5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461706
5-[N-[2-(4-acetylpiperazin-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461707

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7461968) is 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(C)=N/CCN(C)C)C1=O.
What is the InChIKey of 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UMLVEURNKHZZSO-NTEUORMPSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/b14-9+.
What are the key properties of 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 280.33 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).