CAS RN: 27058-54-4
5-Pyrimidinecarbonitrile, 1,4-dihydro-2-methyl-4-oxo- (8CI,9CI)
- Product code: SSC-125737
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
27058-54-4 / 2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
Basic Information
CAS
27058-54-4
Multi CAS
No
Molecular Formula
C6H5N3O
Molecular Weight
135.120000
Exact Mass
135.043262
SMILES
CC1=NC=C(C(=O)N1)C#N
InChI
InChI=1S/C6H5N3O/c1-4-8-3-5(2-7)6(10)9-4/h3H,1H3,(H,8,9,10)
InChIKey
GSPKYRXUBCRKIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.31
TPSA
69.54
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.05
XLogP3
-0.8
Consensus LogP
-0.3
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
Class (SILICOS-IT)
Very 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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
