4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile

C30H19Br2ClN8 — CID 157427401

IUPAC4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile
SMILESClc1ncc2cccc(Br)c2n1.N#Cc1ccc(N)cc1.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1
InChIInChI=1S/C15H9BrN4.C8H4BrClN2.C7H6N2/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;9-6-3-1-2-5-4-11-8(10)12-7(5)6;8-5-6-1-3-7(9)4-2-6/h1-7,9H,(H,18,19,20);1-4H;1-4H,9H2
InChIKeyBQCTZDCBBXNGJW-UHFFFAOYSA-N
MW686.80 g/mol
LogP8.19
Rot. Bonds2

About 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile

4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile (PubChem CID 157427401) has the molecular formula C30H19Br2ClN8 and a molecular weight of 686.80 g/mol. Its IUPAC name is 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile
PubChem CID157427401
Molecular FormulaC30H19Br2ClN8
Molecular Weight686.80 g/mol
Exact Mass683.98
IUPAC Name4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile
SMILESClc1ncc2cccc(Br)c2n1.N#Cc1ccc(N)cc1.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1
InChIInChI=1S/C15H9BrN4.C8H4BrClN2.C7H6N2/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;9-6-3-1-2-5-4-11-8(10)12-7(5)6;8-5-6-1-3-7(9)4-2-6/h1-7,9H,(H,18,19,20);1-4H;1-4H,9H2
InChIKeyBQCTZDCBBXNGJW-UHFFFAOYSA-N
XLogP8.19
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-phenylquinazolin-2-amine
CID 16086083
4-[3-[[4-[(6-Bromoquinazolin-4-yl)amino]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 168273652
6-bromo-4-phenyl-N-(pyridin-4-yl)quinazolin-2-amine
CID 4714159
6-Bromo-N-[4-[(dimethylamino)methyl]phenyl]-5-fluoro-2-quinazolinamine
CID 58499078
8-bromo-N-(5-fluoro-2-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
CID 117658370
4-[(8-Bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile
CID 121439556
8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 169275311
6-bromo-4-phenyl-N-pyridin-2-ylquinazolin-2-amine
CID 1067660
N^4^-(3-Bromophenyl)quinazoline-4,6-diamine
CID 139078346
CID 139094686
CID 139094686
4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine
CID 167869437
6-bromo-N-(5-bromo-2-pyridinyl)-4-phenylquinazolin-2-amine
CID 5186659

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile (CID 157427401) is 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile is Clc1ncc2cccc(Br)c2n1.N#Cc1ccc(N)cc1.N#Cc1ccc(Nc2ncc3cccc(Br)c3n2)cc1.
What is the InChIKey of 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile?
The InChIKey is BQCTZDCBBXNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4.C8H4BrClN2.C7H6N2/c16-13-3-1-2-11-9-18-15(20-14(11)13)19-12-6-4-10(8-17)5-7-12;9-6-3-1-2-5-4-11-8(10)12-7(5)6;8-5-6-1-3-7(9)4-2-6/h1-7,9H,(H,18,19,20);1-4H;1-4H,9H2.
What are the key properties of 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile?
4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile has a molecular weight of 686.80 g/mol, XLogP of 8.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 157427401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).