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CAS 1703794-73-3 tert-Butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1703794-73-3

tert-Butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate

  • Product code: SSC-074928
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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 1703794-73-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1703794-73-3 / tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

Standard CAS: 1703794-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1703794-73-3
Multi CAS
No
Molecular Formula
C20H23FN4O3
Molecular Weight
386.400000
Exact Mass
386.175419
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3
InChIKey
STHKEIHDQVYJME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
101.88
TPSA
75.63

LogP / Solubility

WLOGP
2.9
MLOGP
2.58
XLogP3
2.8
Consensus LogP
2.76
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-3.02

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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