CAS RN: 57235-35-5
2-Mercapto-4,6-dimethoxypyrimidine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS57235-35-5
- Purity/Analytical Methods: >99.0%
57235-35-5 / 4,6-dimethoxy-1H-pyrimidine-2-thione
Basic Information
CAS
57235-35-5
Multi CAS
No
Molecular Formula
C6H8N2O2S
Molecular Weight
172.210000
Exact Mass
172.030649
InChI
InChI=1S/C6H8N2O2S/c1-9-4-3-5(10-2)8-6(11)7-4/h3H,1-2H3,(H,7,8,11)
InChIKey
PCVRHOZHSQQRMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.53
TPSA
47.14
LogP / Solubility
WLOGP
1.16
MLOGP
1.01
XLogP3
0.5
Consensus LogP
0.89
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 57242-71-4 SPIRO[IMIDAZOLIDINE-4,3-INDOLINE]-2,2,5-TRIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB54017577.gif)
