6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid

C36H29BBrClN4O4 — CID 159185784

IUPAC6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cnc(-c3ccccc3)nc12.COc1cc(Br)cc2cnc(Cl)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H16N2O.C9H6BrClN2O.C6H7BO2/c1-24-19-13-17(15-8-4-2-5-9-15)12-18-14-22-21(23-20(18)19)16-10-6-3-7-11-16;1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3;2-4H,1H3;1-5,8-9H
InChIKeyKNLWQHNIWWUTNL-UHFFFAOYSA-N
MW707.82 g/mol
LogP7.39
Rot. Bonds5

About 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid

6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid (PubChem CID 159185784) has the molecular formula C36H29BBrClN4O4 and a molecular weight of 707.82 g/mol. Its IUPAC name is 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid.

Molecular Properties

Compound Name6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid
PubChem CID159185784
Molecular FormulaC36H29BBrClN4O4
Molecular Weight707.82 g/mol
Exact Mass706.12
IUPAC Name6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cnc(-c3ccccc3)nc12.COc1cc(Br)cc2cnc(Cl)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H16N2O.C9H6BrClN2O.C6H7BO2/c1-24-19-13-17(15-8-4-2-5-9-15)12-18-14-22-21(23-20(18)19)16-10-6-3-7-11-16;1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3;2-4H,1H3;1-5,8-9H
InChIKeyKNLWQHNIWWUTNL-UHFFFAOYSA-N
XLogP7.39
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Ethenyl-6-(3-fluorophenyl)-8-methoxy-2-pyrimidin-5-ylquinazoline
CID 123828376
6-bromo-8-methoxyquinazoline;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[3-[6-[3-[3-(trifluoromethyl)anilino]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 161425322
6-bromo-8-methoxy-N-methyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 71151819
6-Bromo-4-chloro-8-methoxy-2-(pyridin-3-yl)quinazoline
CID 89315504
4-(Azetidin-1-yl)-6-bromo-8-methoxy-2-pyridin-3-ylquinazoline
CID 117658253
6-Bromo-8-methoxy-4-(3-methoxyazetidin-1-yl)-2-pyridin-3-ylquinazoline
CID 117658269
8-Methoxy-2,6-diphenylquinazoline
CID 134265271
6-Bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid
CID 157110306
6-Bromo-8-methoxyquinazoline;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157297207
aniline;N-[3-(2-anilino-6-phenylquinazolin-8-yl)phenyl]prop-2-enamide;6-bromo-2-chloro-8-methoxyquinazoline;6-bromo-8-methoxy-N-phenylquinazolin-2-amine
CID 157717038
6-(2-Chlorophenyl)-8-methoxy-2-phenylquinazoline;6-(2-chlorophenyl)-2-phenylquinazolin-8-ol
CID 158022040
6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
CID 158295374

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid?
The IUPAC name of 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid (CID 159185784) is 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid.
What is the SMILES notation for 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid?
The canonical SMILES for 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid is COc1cc(-c2ccccc2)cc2cnc(-c3ccccc3)nc12.COc1cc(Br)cc2cnc(Cl)nc12.OB(O)c1ccccc1.
What is the InChIKey of 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid?
The InChIKey is KNLWQHNIWWUTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.C9H6BrClN2O.C6H7BO2/c1-24-19-13-17(15-8-4-2-5-9-15)12-18-14-22-21(23-20(18)19)16-10-6-3-7-11-16;1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3;2-4H,1H3;1-5,8-9H.
What are the key properties of 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid?
6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid has a molecular weight of 707.82 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-8-methoxyquinazoline;8-methoxy-2,6-diphenylquinazoline;phenylboronic acid is sourced from PubChem (CID 159185784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).