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CAS 1215654-26-4 RS 100329 hydrochloride molecular structure lightbox
CAS RN: 1215654-26-4

RS 100329 hydrochloride

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 100mg In stock Shanghai Inquiry
Batchno.20250418 10mg In stock Shanghai Inquiry
Batchno.20251220 250mg In stock Shanghai Inquiry
Batchno.20250429 25mg In stock Shanghai Inquiry
Batchno.20260501 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1215654-26-4
  • Purity/Analytical Methods: >99.0%
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1215654-26-4 / 5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione;hydrochloride

Standard CAS: 1215654-26-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1215654-26-4
Multi CAS
No
Molecular Formula
C20H26ClF3N4O3
Molecular Weight
462.900000
Exact Mass
462.164553
SMILES
CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
InChI
InChI=1S/C20H25F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29);1H
InChIKey
CWVABCXVOAVUJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.57
TPSA
70.57

LogP / Solubility

WLOGP
2.42
MLOGP
2.16
XLogP3
2.42
Consensus LogP
2.33
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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
No
Log Kp (skin permeation)
-3.83

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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