![CAS 374067-85-3 4-[[4-[(4-BROMO-2,6-DIMETHYLPHENYL)AMINO]-2-PYRIDIDINYL]AMINO]-BENZONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/374067-85-3(2).gif)
CAS RN: 374067-85-3
4-[[4-[(4-BROMO-2,6-DIMETHYLPHENYL)AMINO]-2-PYRIDIDINYL]AMINO]-BENZONITRILE
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS374067-85-3
- Purity/Analytical Methods: >99.0%
374067-85-3 / 4-[[4-(4-bromo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
Basic Information
CAS
374067-85-3
Multi CAS
Yes
Molecular Formula
BC19H16Rn5
Molecular Weight
394.300000
Exact Mass
393.058910
InChI
InChI=1S/C19H16BrN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKey
MKODFMNTDYAPSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.37
TPSA
73.63
LogP / Solubility
WLOGP
5.21
MLOGP
4.61
XLogP3
5.1
Consensus LogP
4.97
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 374104-63-9 4-CHLORO-5-P-TOLYL-THIENO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/374104-63-9(2).gif)
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