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CAS 68490-66-4 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 6-2-(2-methyl-1H-imidazol-1-yl)ethyl-1,3,5-triazine-2,4-diamine (1:1) molecular structure lightbox
CAS RN: 68490-66-4

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 6-2-(2-methyl-1H-imidazol-1-yl)ethyl-1,3,5-triazine-2,4-diamine (1:1)

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  • Product code: starshine_CAS68490-66-4
  • Purity/Analytical Methods: >99.0%
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68490-66-4 / 6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

Standard CAS: 68490-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68490-66-4
Multi CAS
No
Molecular Formula
C12H16N10O3
Molecular Weight
348.320000
Exact Mass
348.140684
InChI
InChI=1S/C9H13N7.C3H3N3O3/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7;7-1-4-2(8)6-3(9)5-1/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15);(H3,4,5,6,7,8,9)
InChIKey
CFSJAORJCPGPFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
87.62
TPSA
207.11

LogP / Solubility

WLOGP
-2.46
MLOGP
-2.15
XLogP3
-2.46
Consensus LogP
-2.36
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-6.59

Drug-likeness / Medicinal Chemistry

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

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