CAS RN: 850501-35-8
6-Methoxy-2-(tributylstannyl)pyrimidine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS850501-35-8
- Purity/Analytical Methods: >99.0%
850501-35-8 / tributyl-(4-methoxypyrimidin-2-yl)stannane
Basic Information
CAS
850501-35-8
Multi CAS
No
Molecular Formula
C17H32N3OS
Molecular Weight
399.200000
Exact Mass
400.153666
InChI
InChI=1S/C5H5N2O.3C4H9.Sn/c1-8-5-2-3-6-4-7-5;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3;
InChIKey
HQUSEOSQVFRYQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
93.12
TPSA
35.01
LogP / Solubility
WLOGP
4.54
MLOGP
4.02
XLogP3
4.54
Consensus LogP
4.37
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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