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

2D Structure
3D Structure
Source:
General
Identifier MM00833
SMILES CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey VIROVYVQCGLCII-UHFFFAOYSA-N
MW [Da] 226.28

Automatically obtained from RDkit software.
LogP 1.19

Automatically obtained from RDkit software.
Links

PubChem

 2164

DrugBank

 DB01351

ChEBI

 2673

PDB

 N/A

ChEMBL

 CHEMBL267894
Similar entries
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
Similarity: 0.9778
Similarity to 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
Tanimoto metric 0.9778
Cosine metric 0.9888
Dice metric 0.9888
MW:
212.25
PI:
5
Total passive interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 7
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
 5
LogP:
0.94
AI:
0
Total active interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 0
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
 0
Pentobarbital
Similarity: 0.867
Similarity to Pentobarbital
Tanimoto metric 0.867
Cosine metric 0.9299
Dice metric 0.9288
MW:
226.28
PI:
0
Total passive interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 7
Pentobarbital
 0
LogP:
1.19
AI:
1
Total active interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 0
Pentobarbital
 1
5,5-diethyl-1,3-diazinane-2,4,6-trione
Similarity: 0.8111
Similarity to 5,5-diethyl-1,3-diazinane-2,4,6-trione
Tanimoto metric 0.8111
Cosine metric 0.9006
Dice metric 0.8957
MW:
184.2
PI:
7
Total passive interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 7
5,5-diethyl-1,3-diazinane-2,4,6-trione
 7
LogP:
0.16
AI:
0
Total active interactions
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
 0
5,5-diethyl-1,3-diazinane-2,4,6-trione
 0
+2 more

No data

Methods

Computed
Q-based
QSAR

No data

No transporter data found.