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CAS 50729-78-7 6-[2-(2-ethyl-4-methyl-1H-imidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine molecular structure lightbox
CAS RN: 50729-78-7

6-[2-(2-ethyl-4-methyl-1H-imidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

  • Product code: SSC-157442
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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: ≥95%
  • 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 50729-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

50729-78-7 / 6-[2-(2-ethyl-4-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine

Standard CAS: 50729-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50729-78-7
Multi CAS
No
Molecular Formula
C11H17N7
Molecular Weight
247.300000
Exact Mass
247.154544
InChI
InChI=1S/C11H17N7/c1-3-9-14-7(2)6-18(9)5-4-8-15-10(12)17-11(13)16-8/h6H,3-5H2,1-2H3,(H4,12,13,15,16,17)
InChIKey
QKCRGKWVRITBFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
68.7
TPSA
108.53

LogP / Solubility

WLOGP
0.35
MLOGP
0.31
XLogP3
0.5
Consensus LogP
0.39
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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