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CAS 945749-71-3 4-(2-(4-MorpholinophenylaMino)pyriMidin-4-yl)benzoic acid molecular structure lightbox
CAS RN: 945749-71-3

4-(2-(4-MorpholinophenylaMino)pyriMidin-4-yl)benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250719 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS945749-71-3
  • Purity/Analytical Methods: >99.0%
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945749-71-3 / 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid

Standard CAS: 945749-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945749-71-3
Multi CAS
No
Molecular Formula
C21H20N4O3
Molecular Weight
376.400000
Exact Mass
376.153541
InChI
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)
InChIKey
VYXONEXRZMHYRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.18
TPSA
87.58

LogP / Solubility

WLOGP
3.42
MLOGP
3.03
XLogP3
3
Consensus LogP
3.15
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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