[3H]EM-TBPC   

GtoPdb Ligand ID: 1390

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 61.92
Molecular weight 308.16
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(C)nc(c(c1=O)C#N)N1CCc2c(CC1)cccc2
Isomeric SMILES CCn1c(C)nc(c(c1=O)C#N)N1CCc2c(CC1)cccc2
InChI InChI=1S/C18H20N4O/c1-3-22-13(2)20-17(16(12-19)18(22)23)21-10-8-14-6-4-5-7-15(14)9-11-21/h4-7H,3,8-11H2,1-2H3
InChI Key QNUVWRAGDSGAKX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-ethyl-2-methyl-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
Database Links
GtoPdb PubChem SID 135651152
PubChem CID 9904703
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