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CAS 1240602-39-4 5-Bromo-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol molecular structure lightbox
CAS RN: 1240602-39-4

5-Bromo-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1240602-39-4
  • Purity/Analytical Methods: >99.0%
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1240602-39-4 / 5-bromo-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

Standard CAS: 1240602-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240602-39-4
Multi CAS
No
Molecular Formula
C6H4BrF3N2O
Molecular Weight
257.010000
Exact Mass
255.945910
SMILES
CC1=NC(=C(C(=O)N1)Br)C(F)(F)F
InChI
InChI=1S/C6H4BrF3N2O/c1-2-11-4(6(8,9)10)3(7)5(13)12-2/h1H3,(H,11,12,13)
InChIKey
OKPVWODKHJZUGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.3
TPSA
45.75

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.1
Consensus LogP
1.53
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.87
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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