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CAS 94828-52-1 N-(4,6-Dimethylpyrimidin-2-yl)-N’-[3-(trifluoromethyl)phenyl]guanidine molecular structure lightbox
CAS RN: 94828-52-1

N-(4,6-Dimethylpyrimidin-2-yl)-N’-[3-(trifluoromethyl)phenyl]guanidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260403 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS94828-52-1
  • Purity/Analytical Methods: >99.0%
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94828-52-1 / 2-(4,6-dimethylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine

Standard CAS: 94828-52-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94828-52-1
Multi CAS
Yes
Molecular Formula
C14F3H14N5
Molecular Weight
309.290000
Exact Mass
309.120130
InChI
InChI=1S/C14H14F3N5/c1-8-6-9(2)20-13(19-8)22-12(18)21-11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H3,18,19,20,21,22)
InChIKey
XSCWWXRTVRDOFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.86
TPSA
76.19

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
2.7
Consensus LogP
2.89
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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