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CAS 50729-75-4 2,4-Diamino-6-[2-(2-undecyl-1-imidazolyl)ethyl]-1,3,5-triazine molecular structure lightbox
CAS RN: 50729-75-4

2,4-Diamino-6-[2-(2-undecyl-1-imidazolyl)ethyl]-1,3,5-triazine

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3 package records0 with current stock1 grade group
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Batchno.20250313 1g Out of stock Inquiry
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  • Product code: ICTD3239
  • Purity/Analytical Methods: >99.0%(T)
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50729-75-4 / 6-[2-(2-undecylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

Standard CAS: 50729-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50729-75-4
Multi CAS
No
Molecular Formula
C19H33N7
Molecular Weight
359.500000
Exact Mass
359.279744
InChI
InChI=1S/C19H33N7/c1-2-3-4-5-6-7-8-9-10-11-17-22-13-15-26(17)14-12-16-23-18(20)25-19(21)24-16/h13,15H,2-12,14H2,1H3,(H4,20,21,23,24,25)
InChIKey
QZDGTFKTHGKXEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
2
Molar refractivity
105.51
TPSA
108.53

LogP / Solubility

WLOGP
3.55
MLOGP
3.14
XLogP3
4.8
Consensus LogP
3.83
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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