![CAS 554405-18-4 6-AMINO-1-BENZYL-5-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-1H-PYRIMIDINE-2,4-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1248856.gif)
CAS RN: 554405-18-4
6-AMINO-1-BENZYL-5-[2-(3,4-DIMETHOXY-PHENYL)-ETHYLAMINO]-1H-PYRIMIDINE-2,4-DIONE
- Product code: SSC-163344
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
554405-18-4 / 6-amino-1-benzyl-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-2,4-dione
Basic Information
CAS
554405-18-4
Multi CAS
Yes
Molecular Formula
C21H24N4O4
Molecular Weight
396.400000
Exact Mass
396.179755
InChI
InChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
InChIKey
VBIJPPJDAHWQJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
113.02
TPSA
111.37
LogP / Solubility
WLOGP
1.84
MLOGP
1.64
XLogP3
2.3
Consensus LogP
1.93
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 554407-06-6 2-CHLORO-N-[2-DIETHYLAMINO-5-(MORPHOLINE-4-SULFONYL)-PHENYL]-ACETAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0401043.gif)
