![CAS 32502-63-9 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/32502-63-9.gif)
CAS RN: 32502-63-9
1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS32502-63-9
- Purity/Analytical Methods: >99.0%
32502-63-9 / 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Basic Information
CAS
32502-63-9
Multi CAS
No
Molecular Formula
C13H11N5O2
Molecular Weight
269.260000
Exact Mass
269.091275
InChI
InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
SFOMBJIIZPCRJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
72.37
TPSA
82.67
LogP / Solubility
WLOGP
0.04
MLOGP
0.04
XLogP3
1
Consensus LogP
0.36
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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