5-methylurapidil   

GtoPdb Ligand ID: 489

Synonyms: 5 methylurapidil | 5-methyl-urapidil
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 71.74
Molecular weight 401.24
XLogP 3.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccccc1N1CCN(CC1)CCCNc1c(C)c(=O)n(c(=O)n1C)C
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCCNc1c(C)c(=O)n(c(=O)n1C)C
InChI InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3
InChI Key HIHZDNKKIUQQSC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3,5-trimethylpyrimidine-2,4-dione
Synonyms
5 methylurapidil | 5-methyl-urapidil
Database Links
BindingDB Ligand 50033112
CAS Registry No. 34661-85-3 (source: Scifinder)
ChEMBL Ligand CHEMBL420060
GtoPdb PubChem SID 135649841
PubChem CID 5640
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