CAS RN: 205672-20-4
4-BENZYLOXY-5-BROMO-2-(N,N-DIMETHYLAMINO)PYRIMIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS205672-20-4
- Purity/Analytical Methods: >99.0%
205672-20-4 / 5-bromo-N,N-dimethyl-4-phenylmethoxypyrimidin-2-amine
Basic Information
CAS
205672-20-4
Multi CAS
No
Molecular Formula
C13H14BrN3O
Molecular Weight
308.170000
Exact Mass
307.032020
SMILES
CN(C)C1=NC=C(C(=N1)OCC2=CC=CC=C2)Br
InChI
InChI=1S/C13H14BrN3O/c1-17(2)13-15-8-11(14)12(16-13)18-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKey
QJYQFOIWCQXMKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
74.83
TPSA
38.25
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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