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CAS 1354819-21-8 N-(2,4-Dimethoxybenzyl)-5-Fluoropyrimidin-2-Amine molecular structure lightbox
CAS RN: 1354819-21-8

N-(2,4-Dimethoxybenzyl)-5-Fluoropyrimidin-2-Amine

  • Product code: SSC-043866
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1354819-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1354819-21-8 / N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidin-2-amine

Standard CAS: 1354819-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354819-21-8
Multi CAS
No
Molecular Formula
C13H14FN3O2
Molecular Weight
263.270000
Exact Mass
263.107005
SMILES
COC1=CC(=C(C=C1)CNC2=NC=C(C=N2)F)OC
InChI
InChI=1S/C13H14FN3O2/c1-18-11-4-3-9(12(5-11)19-2)6-15-13-16-7-10(14)8-17-13/h3-5,7-8H,6H2,1-2H3,(H,15,16,17)
InChIKey
UJPGZPKIUADKFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.86
TPSA
56.27

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

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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