6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid

C42H36BBrN6O4 — CID 159794285

IUPAC6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cnc(Nc3ccccc3)nc12.COc1cc(Br)cc2cnc(Nc3ccccc3)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2/c1-25-19-13-16(15-8-4-2-5-9-15)12-17-14-22-21(24-20(17)19)23-18-10-6-3-7-11-18;1-20-13-8-11(16)7-10-9-17-15(19-14(10)13)18-12-5-3-2-4-6-12;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3,(H,22,23,24);2-9H,1H3,(H,17,18,19);1-5,8-9H
InChIKeyNIYVLXDNVJIVRT-UHFFFAOYSA-N
MW779.50 g/mol
LogP8.56
Rot. Bonds8

About 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid

6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid (PubChem CID 159794285) has the molecular formula C42H36BBrN6O4 and a molecular weight of 779.50 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
PubChem CID159794285
Molecular FormulaC42H36BBrN6O4
Molecular Weight779.50 g/mol
Exact Mass778.21
IUPAC Name6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
SMILESCOc1cc(-c2ccccc2)cc2cnc(Nc3ccccc3)nc12.COc1cc(Br)cc2cnc(Nc3ccccc3)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2/c1-25-19-13-16(15-8-4-2-5-9-15)12-17-14-22-21(24-20(17)19)23-18-10-6-3-7-11-18;1-20-13-8-11(16)7-10-9-17-15(19-14(10)13)18-12-5-3-2-4-6-12;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3,(H,22,23,24);2-9H,1H3,(H,17,18,19);1-5,8-9H
InChIKeyNIYVLXDNVJIVRT-UHFFFAOYSA-N
XLogP8.56
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.50
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid with MolForge

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Related Compounds

N-[2-methoxy-4-(piperidin-4-yl)phenyl]-8-(2-methoxyphenyl)quinazolin-2-amine
CID 122648764
6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67102535
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
acetic acid;copper;3-(8-methoxyquinazolin-6-yl)aniline;3-(8-methoxyquinazolin-6-yl)-N-[3-(trifluoromethyl)phenyl]aniline;[3-(trifluoromethyl)phenyl]boronic acid
CID 161598118
6-bromo-8-cyclohexyloxy-N-phenylquinazolin-2-amine
CID 58499046
6-bromo-8-methoxy-N-phenylquinazolin-2-amine
CID 58499211
8-methoxy-6-(3-methoxyphenyl)-N-methyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 71151370
6-bromo-8-methoxy-N-methyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 71151819
N-(2-methoxyphenyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181186
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
6-bromo-8-(2-methoxyethoxy)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658647

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The IUPAC name of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid (CID 159794285) is 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid.
What is the SMILES notation for 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The canonical SMILES for 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid is COc1cc(-c2ccccc2)cc2cnc(Nc3ccccc3)nc12.COc1cc(Br)cc2cnc(Nc3ccccc3)nc12.OB(O)c1ccccc1.
What is the InChIKey of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The InChIKey is NIYVLXDNVJIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2/c1-25-19-13-16(15-8-4-2-5-9-15)12-17-14-22-21(24-20(17)19)23-18-10-6-3-7-11-18;1-20-13-8-11(16)7-10-9-17-15(19-14(10)13)18-12-5-3-2-4-6-12;8-7(9)6-4-2-1-3-5-6/h2-14H,1H3,(H,22,23,24);2-9H,1H3,(H,17,18,19);1-5,8-9H.
What are the key properties of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid has a molecular weight of 779.50 g/mol, XLogP of 8.56, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid is sourced from PubChem (CID 159794285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).