![CAS 1235318-89-4 2-PyriMidinaMine,4-Methyl-N-[5-Methyl-4-(1H-pyrazol-4-yl)-2-thiazolyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235318-89-4.gif)
CAS RN: 1235318-89-4
2-PyriMidinaMine,4-Methyl-N-[5-Methyl-4-(1H-pyrazol-4-yl)-2-thiazolyl]-
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1235318-89-4
- Purity/Analytical Methods: >99.0%
1235318-89-4 / 5-methyl-N-(4-methylpyrimidin-2-yl)-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine
Basic Information
CAS
1235318-89-4
Multi CAS
No
Molecular Formula
C12H12N6S
Molecular Weight
272.330000
Exact Mass
272.084416
SMILES
CC1=NC(=NC=C1)NC2=NC(=C(S2)C)C3=CNN=C3
InChI
InChI=1S/C12H12N6S/c1-7-3-4-13-11(16-7)18-12-17-10(8(2)19-12)9-5-14-15-6-9/h3-6H,1-2H3,(H,14,15)(H,13,16,17,18)
InChIKey
MIQNXKWDQRNHAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
74.48
TPSA
79.38
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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