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CAS 21062-28-2 1-(3,4-dichlorophenyl)-2-[4-[(1-ethyl-3-piperidyl)amino]-6-methyl-pyrimidin-2-yl]guanidine molecular structure lightbox
CAS RN: 21062-28-2

1-(3,4-dichlorophenyl)-2-[4-[(1-ethyl-3-piperidyl)amino]-6-methyl-pyrimidin-2-yl]guanidine

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  • Product code: starshine_CAS21062-28-2
  • Purity/Analytical Methods: >99.0%
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21062-28-2 / 1-(3,4-dichlorophenyl)-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine

Standard CAS: 21062-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21062-28-2
Multi CAS
No
Molecular Formula
C19H25Cl2N7
Molecular Weight
422.400000
Exact Mass
421.154849
SMILES
CCN1CCCC(C1)NC2=NC(=NC(=C2)C)/N=C(\N)/NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H25Cl2N7/c1-3-28-8-4-5-14(11-28)24-17-9-12(2)23-19(26-17)27-18(22)25-13-6-7-15(20)16(21)10-13/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H4,22,23,24,25,26,27)
InChIKey
ULEFBGMSKLBBKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
116.89
TPSA
91.46

LogP / Solubility

WLOGP
4.05
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.85
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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