Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Beijing | Inquiry |
1713477-40-7 / 4-(difluoromethyl)-2-methyl-1H-pyrimidin-6-one
Basic Information
CAS
1713477-40-7
Multi CAS
No
Molecular Formula
C6H6F2N2O
Molecular Weight
160.120000
Exact Mass
160.044819
SMILES
CC1=NC(=CC(=O)N1)C(F)F
InChI
InChI=1S/C6H6F2N2O/c1-3-9-4(6(7)8)2-5(11)10-3/h2,6H,1H3,(H,9,10,11)
InChIKey
XCSXNMDGSUKSGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.55
TPSA
45.75
LogP / Solubility
WLOGP
1.02
MLOGP
0.89
XLogP3
-0.1
Consensus LogP
0.6
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.98
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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