6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid

C30H26BBrN4O4 — CID 157110306

IUPAC6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccccc1
InChIInChI=1S/C15H12N2O.C9H7BrN2O.C6H7BO2/c1-18-14-8-12(11-5-3-2-4-6-11)7-13-9-16-10-17-15(13)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;2-5H,1H3;1-5,8-9H
InChIKeyAGTRFQUIAADBRZ-UHFFFAOYSA-N
MW597.28 g/mol
LogP5.07
Rot. Bonds4

About 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid

6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid (PubChem CID 157110306) has the molecular formula C30H26BBrN4O4 and a molecular weight of 597.28 g/mol. Its IUPAC name is 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid.

Molecular Properties

Compound Name6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid
PubChem CID157110306
Molecular FormulaC30H26BBrN4O4
Molecular Weight597.28 g/mol
Exact Mass596.12
IUPAC Name6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccccc1
InChIInChI=1S/C15H12N2O.C9H7BrN2O.C6H7BO2/c1-18-14-8-12(11-5-3-2-4-6-11)7-13-9-16-10-17-15(13)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;2-5H,1H3;1-5,8-9H
InChIKeyAGTRFQUIAADBRZ-UHFFFAOYSA-N
XLogP5.07
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.28
LogP ≤ 55.07
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

(2-Bromophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
CID 177376243
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-2-chloro-8-methoxyquinazoline
CID 46738296
6-bromo-8-cyclohexyloxy-N-phenylquinazolin-2-amine
CID 58499046
6-bromo-8-methoxy-N-phenylquinazolin-2-amine
CID 58499211
6-bromo-8-methoxy-N-methyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 71151819
CID 89289326
CID 89289326
6-bromo-8-(4-methylcyclohexyl)oxy-N-phenylquinazolin-2-amine
CID 90878443
6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine
CID 91517572
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid?
The IUPAC name of 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid (CID 157110306) is 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid.
What is the SMILES notation for 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid?
The canonical SMILES for 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid is COc1cc(-c2ccccc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccccc1.
What is the InChIKey of 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid?
The InChIKey is AGTRFQUIAADBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C9H7BrN2O.C6H7BO2/c1-18-14-8-12(11-5-3-2-4-6-11)7-13-9-16-10-17-15(13)14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;2-5H,1H3;1-5,8-9H.
What are the key properties of 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid?
6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid has a molecular weight of 597.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxyquinazoline;8-methoxy-6-phenylquinazoline;phenylboronic acid is sourced from PubChem (CID 157110306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).