![CAS 170449-18-0 6,7-Dimethoxy-4-[N-(3-chlorophenyl)amino]quinazoline hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/170449-18-0.gif)
CAS RN: 170449-18-0
6,7-Dimethoxy-4-[N-(3-chlorophenyl)amino]quinazoline hydrochloride
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS170449-18-0
- Purity/Analytical Methods: >99.0%
170449-18-0 / N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
Basic Information
CAS
170449-18-0
Multi CAS
No
Molecular Formula
C16H15Cl2N3O2
Molecular Weight
352.200000
Exact Mass
351.054132
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC.Cl
InChI
InChI=1S/C16H14ClN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H
InChIKey
WDJDYIUSDDVWKB-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
1
Molar refractivity
94.62
TPSA
56.27
LogP / Solubility
WLOGP
4.47
MLOGP
3.95
XLogP3
4.47
Consensus LogP
4.3
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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