CAS RN: 74840-35-0
ETHYL 5-CHLORO-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLATE
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- Product code: starshine_CAS74840-35-0
- Purity/Analytical Methods: >99.0%
74840-35-0 / ethyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
Basic Information
CAS
74840-35-0
Multi CAS
Yes
Molecular Formula
C8H9CLN2O2S
Molecular Weight
232.690000
Exact Mass
232.007326
InChI
InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)6-5(9)4-10-8(11-6)14-2/h4H,3H2,1-2H3
InChIKey
GEBQIOZQHUMABX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
54.78
TPSA
52.08
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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