CAS RN: 543712-81-8
2,5-Dichloro-N-(5-methyl-1H-pyrazol-3-yl)-4-pyrimidinamine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS543712-81-8
- Purity/Analytical Methods: >99.0%
543712-81-8 / 2,5-dichloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
Basic Information
CAS
543712-81-8
Multi CAS
No
Molecular Formula
C8H7CL2N5
Molecular Weight
244.080000
Exact Mass
243.007851
InChI
InChI=1S/C8H7Cl2N5/c1-4-2-6(15-14-4)12-7-5(9)3-11-8(10)13-7/h2-3H,1H3,(H2,11,12,13,14,15)
InChIKey
QXEYORGOYODCOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.66
TPSA
66.49
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.39
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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