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CAS 26676-21-1 2,4(1H,3H)-PyriMidinedione, 5-broMo-6-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 26676-21-1

2,4(1H,3H)-PyriMidinedione, 5-broMo-6-(trifluoroMethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26676-21-1
  • Purity/Analytical Methods: >99.0%
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26676-21-1 / 5-bromo-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

Standard CAS: 26676-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26676-21-1
Multi CAS
No
Molecular Formula
C5H2BrF3N2O2
Molecular Weight
258.980000
Exact Mass
257.925170
SMILES
C1(=C(NC(=O)NC1=O)C(F)(F)F)Br
InChI
InChI=1S/C5H2BrF3N2O2/c6-1-2(5(7,8)9)10-4(13)11-3(1)12/h(H2,10,11,12,13)
InChIKey
QHDBWBYMRZBYCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.39
TPSA
65.72

LogP / Solubility

WLOGP
0.84
MLOGP
0.75
XLogP3
0.8
Consensus LogP
0.8
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.7

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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