1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dichloro-2-(ethylaminomethyl)-8-hydroxy-3-methylquinazolin-4-one;hydrobromide

2.1.2 InChI

InChI=1S/C12H13Cl2N3O2.BrH/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18;/h4,15,18H,3,5H2,1-2H3;1H

2.1.3 InChI Key

WNTSHYWJAPIRQE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNCC1=NC2=C(C(=CC(=C2O)Cl)Cl)C(=O)N1C.Br

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 8-hydroxyquinazolin-4(3h)-one

2. Pbt434

2.2.2 Depositor-Supplied Synonyms

1. Pbt434

2. 1232841-78-9

3. Ath434

4. Glxc-26102

5. Ex-a4903

2.3 Create Date

2020-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄BrCl₂N₃O₂
Molecular Weight	383.07 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	380.96464 g/mol
Monoisotopic Mass	380.96464 g/mol
Topological Polar Surface Area	64.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	391
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

ATH434