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CAS 372117-76-5 ethyl 4-(3-chloro-4-MethoxybenzylaMino)-2- (Methylsulfonyl) pyriMidine-5-carboxylate molecular structure lightbox
CAS RN: 372117-76-5

ethyl 4-(3-chloro-4-MethoxybenzylaMino)-2- (Methylsulfonyl) pyriMidine-5-carboxylate

  • Product code: SSC-144555
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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 372117-76-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

372117-76-5 / ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfonylpyrimidine-5-carboxylate

Standard CAS: 372117-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
372117-76-5
Multi CAS
No
Molecular Formula
C16H18CLN3O5S
Molecular Weight
399.800000
Exact Mass
399.065570
InChI
InChI=1S/C16H18ClN3O5S/c1-4-25-15(21)11-9-19-16(26(3,22)23)20-14(11)18-8-10-5-6-13(24-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
InChIKey
UWNNSGFFWARCDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
96.43
TPSA
107.48

LogP / Solubility

WLOGP
2.33
MLOGP
2.08
XLogP3
3
Consensus LogP
2.47
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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