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CAS 219599-99-2 2-tert-Butyl-4-(piperazin-1-yl)-6-trifluoromethyl-pyrimidine molecular structure lightbox
CAS RN: 219599-99-2

2-tert-Butyl-4-(piperazin-1-yl)-6-trifluoromethyl-pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219599-99-2
  • Purity/Analytical Methods: >99.0%
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219599-99-2 / 2-tert-butyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine

Standard CAS: 219599-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219599-99-2
Multi CAS
No
Molecular Formula
C13H19F3N4
Molecular Weight
288.310000
Exact Mass
288.156181
SMILES
CC(C)(C)C1=NC(=CC(=N1)N2CCNCC2)C(F)(F)F
InChI
InChI=1S/C13H19F3N4/c1-12(2,3)11-18-9(13(14,15)16)8-10(19-11)20-6-4-17-5-7-20/h8,17H,4-7H2,1-3H3
InChIKey
LNKWEXSUCTYYAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.82
TPSA
41.05

LogP / Solubility

WLOGP
2.2
MLOGP
1.95
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.91

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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