CAS RN: 721414-97-7
6-AMINO-1-BUTYL-5-(BUTYLAMINO)PYRIMIDINE-2,4(1H,3H)-DIONE
- Product code: SSC-181682
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 | Shanghai | Inquiry |
721414-97-7 / 6-amino-1-butyl-5-(butylamino)pyrimidine-2,4-dione
Basic Information
CAS
721414-97-7
Multi CAS
Yes
Molecular Formula
C12H22N4O2
Molecular Weight
254.330000
Exact Mass
254.174276
InChI
InChI=1S/C12H22N4O2/c1-3-5-7-14-9-10(13)16(8-6-4-2)12(18)15-11(9)17/h14H,3-8,13H2,1-2H3,(H,15,17,18)
InChIKey
HAJHLGSWGZLAHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.04
TPSA
92.91
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
1.4
Consensus LogP
1.18
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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