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

C9H13N3O3 — CID 6924062

IUPAC5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m0/s1
InChIKeyCXBPAMQGOHJIBO-PKLKZBOMSA-N
MW211.22 g/mol
LogP-0.16
Rot. Bonds3

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

5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6924062) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID6924062
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC[C@H](C)/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m0/s1
InChIKeyCXBPAMQGOHJIBO-PKLKZBOMSA-N
XLogP-0.16
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[[(2S)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944526
5-(2-Bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6999381
5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
5-[2-(Diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029607
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
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-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione (CID 6924062) is 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione is CC[C@H](C)/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CXBPAMQGOHJIBO-PKLKZBOMSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)/b10-4+/t5-/m0/s1.
What are the key properties of 5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione?
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 211.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 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-diazinane-2,4,6-trione is sourced from PubChem (CID 6924062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).