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Chemical structure of Bay 41-4109 (Bayer 41-4109)

GC32065

Bay 41-4109 (Bayer 41-4109)

Also known as methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

BAY 41-4109 is a potent inhibitor of human hepatitis B virus (HBV) with an IC50 of 53 nM

ChemicalCAS298708-81-3MW395.76FormulaC18H13ClF3N3O2
CAS number
298708-81-3
Molecular weight
395.76
Formula
C18H13ClF3N3O2
Solubility
DMSO ： 100 mg/mL (252·68 mM);Water ： ＜ 0·1 mg/mL (insoluble)
InChIKey
FVNJBPMQWSIGJK-HNNXBMFYSA-N
Catalogue number
GC32065
Brand
GLPBIO
Computed properties PubChem CID 489221 · XLogP 3.1 · TPSA 63.6 Ų · H-bond donors 1
XLogP
3.1
TPSA
63.6 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
27

SMILES CC1=C([C@@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

Computed descriptors from PubChem (CID 489221), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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