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CAS 865759-24-6 2-((6-chloro-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl)Methyl)-4-fluorobenzonitrile molecular structure lightbox
CAS RN: 865759-24-6

2-((6-chloro-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl)Methyl)-4-fluorobenzonitrile

  • Product code: SSC-195745
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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: ＞97%
  • 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 865759-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

865759-24-6 / 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

Standard CAS: 865759-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
865759-24-6
Multi CAS
Yes
Molecular Formula
C13H9CLFN3O2
Molecular Weight
293.680000
Exact Mass
293.036732
InChI
InChI=1S/C13H9ClFN3O2/c1-17-12(19)5-11(14)18(13(17)20)7-9-4-10(15)3-2-8(9)6-16/h2-5H,7H2,1H3
InChIKey
DNCGCZRILRRTMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.17
TPSA
67.79

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
1.5
Consensus LogP
1.29
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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