5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione

C9H13N3O3 — CID 7029609

IUPAC5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O3/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+
InChIKeyBQJDPQRVJFRLJT-BJMVGYQFSA-N
MW211.22 g/mol
LogP-0.16
Rot. Bonds4

About 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione

5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7029609) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7029609
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O3/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+
InChIKeyBQJDPQRVJFRLJT-BJMVGYQFSA-N
XLogP-0.16
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-[(E)-hydrazinylidenemethyl]-1,3-diazinane-2,4,6-trione
CID 73334132
5-[(E)-5H-tetrazol-5-yliminomethyl]-1,3-diazinane-2,4,6-trione
CID 76313822
5-(5H-tetrazol-5-yliminomethyl)-1,3-diazinane-2,4,6-trione
CID 172024245
5-(2-Methoxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7106254
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(iminomethyl)-
CID 7426990
5-(Methyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 122496393
5-[(E)-hydrazinylidenemethyl]pyrimidine-2,4,6-trione
CID 124528059
ethane;5-methyl-5H-pyrimidine-2,4-dione
CID 145043205
5-Methanehydrazonoyl-1,3-diazinane-2,4,6-trione
CID 173575715
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
5-(2-Bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6999381
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460

Frequently Asked Questions

What is the IUPAC name of 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7029609) is 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BQJDPQRVJFRLJT-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-3-4-10-5-6-7(13)11-9(15)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,15)/b10-5+.
What are the key properties of 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 211.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7029609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).