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CAS 913817-45-5 4-((4-(Aminomethyl)benzyl)oxy)-6-chloropyrimidin-2-amine molecular structure lightbox
CAS RN: 913817-45-5

4-((4-(Aminomethyl)benzyl)oxy)-6-chloropyrimidin-2-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINA900592
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913817-45-5 / 4-[[4-(aminomethyl)phenyl]methoxy]-6-chloropyrimidin-2-amine

Standard CAS: 913817-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913817-45-5
Multi CAS
No
Molecular Formula
C12H13CLN4O
Molecular Weight
264.710000
Exact Mass
264.077789
InChI
InChI=1S/C12H13ClN4O/c13-10-5-11(17-12(15)16-10)18-7-9-3-1-8(6-14)2-4-9/h1-5H,6-7,14H2,(H2,15,16,17)
InChIKey
WFXBBTCFFCOXFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
70.12
TPSA
87.05

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

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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