CAS RN: 27427-89-0
Methyl 4,6-dimethylpyrimidine-2-carboxylate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS27427-89-0
- Purity/Analytical Methods: >99.0%
27427-89-0 / methyl 4,6-dimethylpyrimidine-2-carboxylate
Basic Information
CAS
27427-89-0
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
CC1=CC(=NC(=N1)C(=O)OC)C
InChI
InChI=1S/C8H10N2O2/c1-5-4-6(2)10-7(9-5)8(11)12-3/h4H,1-3H3
InChIKey
OZQKMZUCPKQXSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.85
TPSA
52.08
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1.2
Consensus LogP
0.95
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-3.11
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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