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CAS 120040-42-8 2-AMINO-6-BROMOPYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE molecular structure lightbox
CAS RN: 120040-42-8

2-AMINO-6-BROMOPYRIDO[2,3-D]PYRIMIDIN-4(3H)-ONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 250mg / 1g / 5g / 25g Confirm by inquiry Shandong, Shanghai, Hebei Inquiry
  • Product code: starshine_CAS120040-42-8
  • Purity/Analytical Methods: >99.0%
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120040-42-8 / 2-amino-6-bromo-3H-pyrido[2,3-d]pyrimidin-4-one

Standard CAS: 120040-42-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120040-42-8
Multi CAS
Yes
Molecular Formula
C7H5BrN4O
Molecular Weight
241.040000
Exact Mass
239.964670
SMILES
C1=C(C=NC2=C1C(=O)NC(=N2)N)Br
InChI
InChI=1S/C7H5BrN4O/c8-3-1-4-5(10-2-3)11-7(9)12-6(4)13/h1-2H,(H3,9,10,11,12,13)
InChIKey
NEKHFIILORMMHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.27
TPSA
84.66

LogP / Solubility

WLOGP
0.66
MLOGP
0.59
XLogP3
0.1
Consensus LogP
0.45
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

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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