CAS RN: 150727-72-3
4,6-dichloro-5-(2-Methoxyphenoxy)-2-(pyridin-4-yl)pyriMidine
- Product code: SSC-060650
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
150727-72-3 / 4,6-dichloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidine
Basic Information
CAS
150727-72-3
Multi CAS
No
Molecular Formula
C16H11Cl2N3O2
Molecular Weight
348.200000
Exact Mass
347.022832
SMILES
COC1=CC=CC=C1OC2=C(N=C(N=C2Cl)C3=CC=NC=C3)Cl
InChI
InChI=1S/C16H11Cl2N3O2/c1-22-11-4-2-3-5-12(11)23-13-14(17)20-16(21-15(13)18)10-6-8-19-9-7-10/h2-9H,1H3
InChIKey
SDFQMDWIFGNAGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
88.35
TPSA
57.13
LogP / Solubility
WLOGP
4.65
MLOGP
4.11
XLogP3
4.2
Consensus LogP
4.32
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
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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