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CAS 1269662-90-9 N4-(3-chloro-4-fluorophenyl)-7-ethoxyquinazoline-4,6-diamine molecular structure lightbox
CAS RN: 1269662-90-9

N4-(3-chloro-4-fluorophenyl)-7-ethoxyquinazoline-4,6-diamine

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Batchno.20250512 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1269662-90-9
  • Purity/Analytical Methods: >99.0%
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1269662-90-9 / 4-N-(3-chloro-4-fluorophenyl)-7-ethoxyquinazoline-4,6-diamine

Standard CAS: 1269662-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269662-90-9
Multi CAS
No
Molecular Formula
C16H14ClFN4O
Molecular Weight
332.760000
Exact Mass
332.084017
SMILES
CCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)N
InChI
InChI=1S/C16H14ClFN4O/c1-2-23-15-7-14-10(6-13(15)19)16(21-8-20-14)22-9-3-4-12(18)11(17)5-9/h3-8H,2,19H2,1H3,(H,20,21,22)
InChIKey
PDLCDTRXIQXHIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.81
TPSA
73.06

LogP / Solubility

WLOGP
4.15
MLOGP
3.67
XLogP3
3.8
Consensus LogP
3.87
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

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
2.5

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