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CAS 1185318-90-4 4-bromopyrimidine-2-d molecular structure lightbox
CAS RN: 1185318-90-4

4-bromopyrimidine-2-d

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250328 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889858
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1185318-90-4 / 4-bromo-2-deuteriopyrimidine

4-bromopyrimidine-2-d | 4-Bromo(pyrimidine-2-d1) | AKOS015944509

Standard CAS: 1185318-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185318-90-4
Multi CAS
No
Molecular Formula
C4H3BrN2
Molecular Weight
159.990000
Exact Mass
158.954240
SMILES
[2H]C1=NC=CC(=N1)Br
InChI
InChI=1S/C4H3BrN2/c5-4-1-2-6-3-7-4/h1-3H/i3D
InChIKey
XDADSGBUZWZQQQ-WFVSFCRTSA-N
Synonyms
4-bromopyrimidine-2-d 4-Bromo(pyrimidine-2-d1) AKOS015944509 CS-17840

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
29.73
TPSA
25.78

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.5
Consensus LogP
0.94
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

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