5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C11H17N3O3 — CID 6944504

IUPAC5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)/N=C/C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O3/c1-5-7(2)12-6-8-9(15)13(3)11(17)14(4)10(8)16/h6-8H,5H2,1-4H3/b12-6+/t7-/m0/s1
InChIKeyZKICCSHZBXGLKE-NYYVKIQXSA-N
MW239.27 g/mol
LogP0.52
Rot. Bonds3

About 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 6944504) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID6944504
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)/N=C/C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C11H17N3O3/c1-5-7(2)12-6-8-9(15)13(3)11(17)14(4)10(8)16/h6-8H,5H2,1-4H3/b12-6+/t7-/m0/s1
InChIKeyZKICCSHZBXGLKE-NYYVKIQXSA-N
XLogP0.52
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[(E)-5H-tetrazol-5-yliminomethyl]-1,3-diazinane-2,4,6-trione
CID 76328269
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-ethyl-5-methyl-5-(1-methylpropyl)-
CID 44149704
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-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
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
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494
1,3-Dimethyl-5-(4-methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029525
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 6944504) is 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CC[C@H](C)/N=C/C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZKICCSHZBXGLKE-NYYVKIQXSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-5-7(2)12-6-8-9(15)13(3)11(17)14(4)10(8)16/h6-8H,5H2,1-4H3/b12-6+/t7-/m0/s1.
What are the key properties of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 239.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6944504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).