![CAS 1643462-64-9 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643462-64-9.gif)
CAS RN: 1643462-64-9
1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione
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- Product code: starshine_CAS1643462-64-9
- Purity/Analytical Methods: >99.0%
1643462-64-9 / 1,5-dimethyl-6-[2-methyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-2,4-dione
Basic Information
CAS
1643462-64-9
Multi CAS
No
Molecular Formula
C19H16F3N3O3
Molecular Weight
391.300000
Exact Mass
391.114376
SMILES
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C
InChI
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
InChIKey
AKQXQLUNFKDZBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.53
TPSA
76.98
LogP / Solubility
WLOGP
3.56
MLOGP
3.16
XLogP3
3.3
Consensus LogP
3.34
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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