CAS RN: 189956-45-4
4-((4-Oxo-1,4-dihydropyriMidin-2-yl)aMino)benzonitrile
Product Availability
Choose a grade to view its available package options.
9 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250204 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189956-45-4
- Purity/Analytical Methods: >99.0%
189956-45-4 / 4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
Basic Information
CAS
189956-45-4
Multi CAS
No
Molecular Formula
C11H8N4O
Molecular Weight
212.210000
Exact Mass
212.069811
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=O)N2
InChI
InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
InChIKey
BBNOJNASJQRRSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.3
TPSA
81.57
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
0.4
Consensus LogP
1
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
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![CAS 190000-46-5 4-[(1R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole monohydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190000-46-5.gif)
![CAS 190003-81-7 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-81-7.gif)
![CAS 190003-83-9 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-83-9.gif)
