AFN-000687
designedSeries A · 2-anilino-4-arylpyrimidinesC18H13BrF3N3O0 batches · 0 results
Structure
- Canonical SMILES
- COc1cccc(-c2nc(Nc3ccc(Br)cc3)ncc2C(F)(F)F)c1
- Formula
- C18H13BrF3N3O
- InChIKey
- AUDPGQZGWZKGPF-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Br
- R2
- CF3
- Ar
- 3-MeO-phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
Not tested. A compound gets results once a batch of it has been run on a plate.
Batches
Designed, not yet made. Registering a compound reserves its number; a batch is recorded when material exists.
Calculated properties
- MW (g/mol)
- 424.2≤ 500
- cLogP
- 5.68≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.11
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 6.01≤ 5
- Solubility (µM)
- 1.2≥ 50 µM
- Clint (µL/min/mg)
- 83.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000687
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.