CAS RN: 2169919-95-1
5-fluoro–N,N-diisopropyl-2-（pyrimidin-5-yloxy）benzamide
- Product code: SSC-104427
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2169919-95-1 / 5-fluoro-N,N-di(propan-2-yl)-2-pyrimidin-5-yloxybenzamide
Basic Information
CAS
2169919-95-1
Multi CAS
No
Molecular Formula
C17H20FN3O2
Molecular Weight
317.360000
Exact Mass
317.153955
SMILES
CC(C)N(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2
InChI
InChI=1S/C17H20FN3O2/c1-11(2)21(12(3)4)17(22)15-7-13(18)5-6-16(15)23-14-8-19-10-20-9-14/h5-12H,1-4H3
InChIKey
VWYKVWUNCIDQMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
84.95
TPSA
55.32
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
2.9
Consensus LogP
3.27
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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