1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C13H23N5O3+2 — CID 7059847

IUPAC1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9-10,14H,3-8H2,1-2H3/p+2/b15-9+
InChIKeySKDVCTWTLKUGMI-OQLLNIDSSA-P
MW297.36 g/mol
LogP-3.81
Rot. Bonds4

About 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7059847) has the molecular formula C13H23N5O3+2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7059847
Molecular FormulaC13H23N5O3+2
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C)C1=O
InChIInChI=1S/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9-10,14H,3-8H2,1-2H3/p+2/b15-9+
InChIKeySKDVCTWTLKUGMI-OQLLNIDSSA-P
XLogP-3.81
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-3.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1532173
1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7001000
1-[4-(5-Methyl-1,2,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 130244789
2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995333
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7059847) is 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SKDVCTWTLKUGMI-OQLLNIDSSA-P. The full InChI is InChI=1S/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9-10,14H,3-8H2,1-2H3/p+2/b15-9+.
What are the key properties of 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 297.36 g/mol, XLogP of -3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7059847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).