![CAS 269055-75-6 BENZONITRILE, 4-[(5-BROMO-4,6-DICHLORO-2-PYRIMIDINYL)AMINO]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/269055-75-6.gif)
CAS RN: 269055-75-6
BENZONITRILE, 4-[(5-BROMO-4,6-DICHLORO-2-PYRIMIDINYL)AMINO]-
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260214 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS269055-75-6
- Purity/Analytical Methods: >99.0%
269055-75-6 / 4-[(5-bromo-4,6-dichloropyrimidin-2-yl)amino]benzonitrile
Basic Information
CAS
269055-75-6
Multi CAS
No
Molecular Formula
C11H5BrCl2N4
Molecular Weight
343.990000
Exact Mass
341.907460
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=C(C(=N2)Cl)Br)Cl
InChI
InChI=1S/C11H5BrCl2N4/c12-8-9(13)17-11(18-10(8)14)16-7-3-1-6(5-15)2-4-7/h1-4H,(H,16,17,18)
InChIKey
IGZKXTGKGMPSTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.19
TPSA
61.6
LogP / Solubility
WLOGP
4.16
MLOGP
3.68
XLogP3
4.4
Consensus LogP
4.08
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
