CAS RN: 1289388-61-9
(1R,4R)-N,N’-Bis-(4-Methyl-pyriMidin-2-yl)-cyclohexane-1,4-diaMine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1289388-61-9
- Purity/Analytical Methods: >99.0%
1289388-61-9 / 1-N,4-N-bis(4-methylpyrimidin-2-yl)cyclohexane-1,4-diamine
Basic Information
CAS
1289388-61-9
Multi CAS
No
Molecular Formula
C16H22N6
Molecular Weight
298.390000
Exact Mass
298.190595
SMILES
CC1=NC(=NC=C1)NC2CCC(CC2)NC3=NC=CC(=N3)C
InChI
InChI=1S/C16H22N6/c1-11-7-9-17-15(19-11)21-13-3-5-14(6-4-13)22-16-18-10-8-12(2)20-16/h7-10,13-14H,3-6H2,1-2H3,(H,17,19,21)(H,18,20,22)
InChIKey
JGXZEOMQPMSXBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.83
TPSA
75.62
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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