NBI27914   Click here for help

GtoPdb Ligand ID: 3512

Synonyms: NBI 27914 | NBI-27914
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 41.05
Molecular weight 432.04
XLogP 6.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCN(c1nc(C)nc(c1Cl)Nc1c(Cl)cc(cc1Cl)Cl)CC1CC1
Isomeric SMILES CCCN(c1nc(C)nc(c1Cl)Nc1c(Cl)cc(cc1Cl)Cl)CC1CC1
InChI InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
InChI Key KNADXBVKFAUMCR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-N-(cyclopropylmethyl)-2-methyl-N-propyl-N'-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
Synonyms Click here for help
NBI 27914 | NBI-27914
Database Links Click here for help
CAS Registry No. 184241-44-9 (source: Scifinder)
ChEMBL Ligand CHEMBL45281
GtoPdb PubChem SID 53801052
PubChem CID 176157
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