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CAS 220519-06-2 A 437203 molecular structure lightbox
CAS RN: 220519-06-2

A 437203

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 1mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-106099
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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: 0.25g
  • 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 220519-06-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

220519-06-2 / 2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

Standard CAS: 220519-06-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220519-06-2
Multi CAS
No
Molecular Formula
C20H27F3N6OS
Molecular Weight
456.500000
Exact Mass
456.191915
SMILES
CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F
InChI
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
InChIKey
KXVAICSRMHXLJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.59
TPSA
78.01

LogP / Solubility

WLOGP
3.18
MLOGP
2.83
XLogP3
3.4
Consensus LogP
3.14
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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