CAS RN: 5423-98-3
5-(BroMoMethyl)-2-Methyl-4-pyriMidinaMine HydrobroMide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS5423-98-3
- Purity/Analytical Methods: >99.0%
5423-98-3 / 5-(bromomethyl)-2-methylpyrimidin-4-amine;hydrobromide
Basic Information
CAS
5423-98-3
Multi CAS
Yes
Molecular Formula
C6H9BR2N3
Molecular Weight
282.960000
Exact Mass
282.914270
InChI
InChI=1S/C17H17N3O2S/c1-10-11(2)23-17-15(10)16(19-9-20-17)18-7-12-8-21-13-5-3-4-6-14(13)22-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,19,20)
InChIKey
WXGIXNLIJQWFLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.13
TPSA
51.8
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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