CAS RN: 946161-16-6
(R)-Methyl 2-((2-chloro-5-nitropyrimidin-4-yl)(isopropyl)amino)butanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250531 | 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS946161-16-6
- Purity/Analytical Methods: >99.0%
946161-16-6 / methyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate
Basic Information
CAS
946161-16-6
Multi CAS
Yes
Molecular Formula
C12H17CLN4O4
Molecular Weight
316.740000
Exact Mass
316.093833
InChI
InChI=1S/C12H17ClN4O4/c1-5-8(11(18)21-4)16(7(2)3)10-9(17(19)20)6-14-12(13)15-10/h6-8H,5H2,1-4H3/t8-/m1/s1
InChIKey
YZFOSBLUVPNFJV-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
77.41
TPSA
98.46
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
3.1
Consensus LogP
2.42
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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