CAS RN: 189013-61-4
5-(2,3-dichlorophenyl)-6-(fluoroMethyl)pyriMidine-2,4-diaMine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260622 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189013-61-4
- Purity/Analytical Methods: >99.0%
189013-61-4 / 5-(2,3-dichlorophenyl)-6-(fluoromethyl)pyrimidine-2,4-diamine
Basic Information
CAS
189013-61-4
Multi CAS
No
Molecular Formula
C11H9Cl2FN4
Molecular Weight
287.120000
Exact Mass
286.018830
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=C2N)N)CF
InChI
InChI=1S/C11H9Cl2FN4/c12-6-3-1-2-5(9(6)13)8-7(4-14)17-11(16)18-10(8)15/h1-3H,4H2,(H4,15,16,17,18)
InChIKey
GKBLWFDYSYTVEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.12
TPSA
77.82
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
2.6
Consensus LogP
2.8
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-2.28
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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