CAS RN: 133271-21-3
2(1H)-Pyrimidinone, 5-(1,1-dimethylethyl)- (9CI)
- Product code: SSC-039951
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 | Beijing | Inquiry |
133271-21-3 / 5-tert-butyl-1H-pyrimidin-2-one
Basic Information
CAS
133271-21-3
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
CC(C)(C)C1=CNC(=O)N=C1
InChI
InChI=1S/C8H12N2O/c1-8(2,3)6-4-9-7(11)10-5-6/h4-5H,1-3H3,(H,9,10,11)
InChIKey
RBQAKESKRPTPTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.56
TPSA
45.75
LogP / Solubility
WLOGP
1.07
MLOGP
0.93
XLogP3
1
Consensus LogP
1
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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