CAS RN: 14331-54-5
2,4-Dimethylpyrimidine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LIND896046
14331-54-5 / 2,4-dimethylpyrimidine
Basic Information
CAS
14331-54-5
Multi CAS
No
Molecular Formula
C6H8N2
Molecular Weight
108.140000
Exact Mass
108.068748
SMILES
CC1=NC(=NC=C1)C
InChI
InChI=1S/C6H8N2/c1-5-3-4-7-6(2)8-5/h3-4H,1-2H3
InChIKey
PMCOWOCKUQWYRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
31.51
TPSA
25.78
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
1
Consensus LogP
1.01
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
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)
-2.6
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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