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CAS 1260664-64-9 methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate molecular structure lightbox
CAS RN: 1260664-64-9

methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate

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Batchno.20250205 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1260664-64-9
  • Purity/Analytical Methods: >99.0%
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1260664-64-9 / methyl 5-(trifluoromethyl)pyrimidine-2-carboxylate

Standard CAS: 1260664-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260664-64-9
Multi CAS
No
Molecular Formula
C7H5F3N2O2
Molecular Weight
206.120000
Exact Mass
206.030312
SMILES
COC(=O)C1=NC=C(C=N1)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-2-4(3-12-5)7(8,9)10/h2-3H,1H3
InChIKey
CLEWXSPKFWWHPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
38.37
TPSA
52.08

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
0.2
Consensus LogP
0.87
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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