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CAS 112636-83-6 Dicyclanil molecular structure lightbox
CAS RN: 112636-83-6

Dicyclanil

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8 package records7 with current stock4 grade groups
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  • Product code: starshine_CAS112636-83-6
  • Purity/Analytical Methods: >99.0%
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112636-83-6 / 4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile

Dicyclanil | 5-Pyrimidinecarbonitrile, 4,6-diamino-2-(cyclopropylamino)- | CLIK

Standard CAS: 112636-83-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112636-83-6
Multi CAS
No
Molecular Formula
C8H10N6
Molecular Weight
190.210000
Exact Mass
190.096694
SMILES
C1CC1NC2=NC(=C(C(=N2)N)C#N)N
InChI
InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)
InChIKey
PKTIFYGCWCQRSX-UHFFFAOYSA-N
Synonyms
Dicyclanil 5-Pyrimidinecarbonitrile, 4,6-diamino-2-(cyclopropylamino)- CLIK 4,6-Diamino-2-(cyclopropylamino)-5-pyrimidinecarbonitrile DBC8O809S5

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
52.22
TPSA
113.64

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
XLogP3
0.6
Consensus LogP
0.26
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501

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