CAS RN: 133059-99-1
ZD7288
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
- Product code: starshine_CAS133059-99-1
- Purity/Analytical Methods: >99.0%
133059-99-1 / N-ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine;hydrochloride
Basic Information
CAS
133059-99-1
Multi CAS
No
Molecular Formula
C15H21ClN4
Molecular Weight
292.810000
Exact Mass
292.145474
SMILES
CCN(C1=CC=CC=C1)C2=CC(=NC)N(C(=N2)C)C.Cl
InChI
InChI=1S/C15H20N4.ClH/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15;/h6-11H,5H2,1-4H3;1H
InChIKey
DUWKUHWHTPRMAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.8
TPSA
33.42
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
6-[2-(tert-Butoxycarbonyl)hydrazinyl]nicotinic acid
- CAS RN: 133081-25-1
- Product Code: SSC-039779
-
![CAS 133081-25-1 6-[2-(tert-Butoxycarbonyl)hydrazinyl]nicotinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133081-25-1.gif)
