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

C11H17N3O3 — CID 7029494

IUPAC5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O3/c1-4-5-6-12-7-8-9(15)13(2)11(17)14(3)10(8)16/h7-8H,4-6H2,1-3H3/b12-7+
InChIKeyQPCIXGCLAZOPHA-KPKJPENVSA-N
MW239.27 g/mol
LogP0.52
Rot. Bonds4

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

5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7029494) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7029494
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCC/N=C/C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O3/c1-4-5-6-12-7-8-9(15)13(2)11(17)14(3)10(8)16/h7-8H,4-6H2,1-3H3/b12-7+
InChIKeyQPCIXGCLAZOPHA-KPKJPENVSA-N
XLogP0.52
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.52
H-Bond Donors ≤ 50
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-dimethyl-1,3-diazinane-2,4,6-trione
CID 73334133
1,3-dimethyl-5-[(E)-5H-tetrazol-5-yliminomethyl]-1,3-diazinane-2,4,6-trione
CID 76328269
1,3-dimethyl-5-(5H-tetrazol-5-yliminomethyl)-1,3-diazinane-2,4,6-trione
CID 172024333
5-(Cyclopentyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7302964
7,15-Dimethyl-1,5,13-triaza-9-azoniatricyclo[11.3.1.15,9]octadec-8-ene-6,16,17,18-tetrone
CID 123309118
5-Methanehydrazonoyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 173575720
1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinecarbaldehyde oxime
CID 1487860
5-[(Z)-hydroxyiminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5525035
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
2-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]acetate
CID 6991364
5-(3-Chloropropyliminomethyl)-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 6999512
4-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]butanoate
CID 7001265

Frequently Asked Questions

What is the IUPAC name of 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7029494) is 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCC/N=C/C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QPCIXGCLAZOPHA-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-5-6-12-7-8-9(15)13(2)11(17)14(3)10(8)16/h7-8H,4-6H2,1-3H3/b12-7+.
What are the key properties of 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 239.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7029494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).