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CAS 19645-78-4 5-BroMopyriMidine-2,4,6(1H,3H,5H)-trione molecular structure lightbox
CAS RN: 19645-78-4

5-BroMopyriMidine-2,4,6(1H,3H,5H)-trione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19645-78-4
  • Purity/Analytical Methods: >99.0%
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19645-78-4 / 5-bromo-1,3-diazinane-2,4,6-trione

Standard CAS: 19645-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19645-78-4
Multi CAS
No
Molecular Formula
C4H3BrN2O3
Molecular Weight
206.980000
Exact Mass
205.932700
SMILES
C1(C(=O)NC(=O)NC1=O)Br
InChI
InChI=1S/C4H3BrN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)
InChIKey
BQMHSAAXSOJYOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.25
H-bond acceptors
3
H-bond donors
2
Molar refractivity
34.4
TPSA
75.27

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.4
Consensus LogP
-0.69
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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