CAS RN: 778277-15-9
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11 package records11 with current stock2 grade groups
- Product code: starshine_CAS778277-15-9
- Purity/Analytical Methods: >99.0%
778277-15-9 / N-(2-hydroxyethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
Basic Information
CAS
778277-15-9
Multi CAS
Yes
Molecular Formula
C20F3H17N4O3
Molecular Weight
418.400000
Exact Mass
418.125275
InChI
InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
InChIKey
IIQUYGWWHIHOCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.29
TPSA
96.37
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78
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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![CAS 778574-06-4 6-BENZYL-2,4-DICHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/778574-06-4.gif)
