RO3   

GtoPdb Ligand ID: 4298

Synonyms: RO-3
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 96.28
Molecular weight 302.17
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(Cc2cnc(nc2N)N)c(cc1OC)C(C)C
Isomeric SMILES COc1cc(Cc2cnc(nc2N)N)c(cc1OC)C(C)C
InChI InChI=1S/C16H22N4O2/c1-9(2)12-7-14(22-4)13(21-3)6-10(12)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
InChI Key PYNPWUIBJMVRIG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-{[4,5-dimethoxy-2-(propan-2-yl)phenyl]methyl}pyrimidine-2,4-diamine
Synonyms
RO-3
Database Links
ChEMBL Ligand CHEMBL494772
GtoPdb PubChem SID 178101115
PubChem CID 11289644
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Tocris
RO-3
Cat. No. 3052