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CAS 387358-43-2 N-(4,6-DIMETHYLPYRIMIDIN-2-YL)-N-ETHYLBENZENE-1,4-DIAMINE molecular structure lightbox
CAS RN: 387358-43-2

N-(4,6-DIMETHYLPYRIMIDIN-2-YL)-N-ETHYLBENZENE-1,4-DIAMINE

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Batchno.20250417 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS387358-43-2
  • Purity/Analytical Methods: >99.0%
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387358-43-2 / 4-N-(4,6-dimethylpyrimidin-2-yl)-4-N-ethylbenzene-1,4-diamine

Standard CAS: 387358-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
387358-43-2
Multi CAS
No
Molecular Formula
C14H18N4
Molecular Weight
242.320000
Exact Mass
242.153147
InChI
InChI=1S/C14H18N4/c1-4-18(13-7-5-12(15)6-8-13)14-16-10(2)9-11(3)17-14/h5-9H,4,15H2,1-3H3
InChIKey
HVCMPZYQDQNWBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.04
TPSA
55.04

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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