(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

C12H17N3O3 — CID 7461764

IUPAC(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O
InChIInChI=1S/C12H17N3O3/c1-2-3-6-15-11(17)9(7-13-8-4-5-8)10(16)14-12(15)18/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1
InChIKeyCJYHMTMKLYCLKV-PBJWJZLWSA-N
MW251.29 g/mol
LogP0.71
Rot. Bonds5

About (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461764) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461764
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O
InChIInChI=1S/C12H17N3O3/c1-2-3-6-15-11(17)9(7-13-8-4-5-8)10(16)14-12(15)18/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1
InChIKeyCJYHMTMKLYCLKV-PBJWJZLWSA-N
XLogP0.71
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
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-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
5-[[(2S)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6944504
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
5-(Butyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029494
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029533
Diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7029606
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
5-(Cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048930

Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7461764) is (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C=N/C2CC2)C1=O.
What is the InChIKey of (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CJYHMTMKLYCLKV-PBJWJZLWSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-3-6-15-11(17)9(7-13-8-4-5-8)10(16)14-12(15)18/h7-9H,2-6H2,1H3,(H,14,16,18)/b13-7+/t9-/m0/s1.
What are the key properties of (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 251.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).