CAS RN: 54994-35-3
2-chloro-6-phenylpyriMidin-4-aMine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS54994-35-3
- Purity/Analytical Methods: >99.0%
54994-35-3 / 2-chloro-6-phenylpyrimidin-4-amine
Basic Information
CAS
54994-35-3
Multi CAS
No
Molecular Formula
C10H8CLN3
Molecular Weight
205.640000
Exact Mass
205.040675
InChI
InChI=1S/C10H8ClN3/c11-10-13-8(6-9(12)14-10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
InChIKey
WEUHZJARRPBHRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.89
TPSA
51.8
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
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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