5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H20N4O3 — CID 6995382

IUPAC5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CCCN(C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+
InChIKeyYOZCGEBIVFUOPT-NTEUORMPSA-N
MW280.33 g/mol
LogP-0.11
Rot. Bonds7

About 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6995382) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6995382
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CCCN(C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+
InChIKeyYOZCGEBIVFUOPT-NTEUORMPSA-N
XLogP-0.11
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-Methyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67961738
5-[[(2R)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937492
5-[[(2S)-butan-2-yl]iminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6937493
(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
Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-(3-Methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
5-(Butyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029524
5-(Hexyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029532
5-(Ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029534
5-[2-(Diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029607

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6995382) is 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C=N/CCCN(C)C)C1=O.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YOZCGEBIVFUOPT-NTEUORMPSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 280.33 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6995382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).