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

C43H40BBrN6O4 — CID 158295374

IUPAC6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
SMILESC.COc1cc(-c2ccccc2)cc2cnc(Nc3ccccc3)nc12.COc1cc(Br)cc2cnc(Nc3ccccc3)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2.CH4/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;1H4
InChIKeyGLVPQUYACDRYCD-UHFFFAOYSA-N
MW795.55 g/mol
LogP9.20
Rot. Bonds8

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

6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid (PubChem CID 158295374) has the molecular formula C43H40BBrN6O4 and a molecular weight of 795.55 g/mol. Its IUPAC name is 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid.

Molecular Properties

Compound Name6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
PubChem CID158295374
Molecular FormulaC43H40BBrN6O4
Molecular Weight795.55 g/mol
Exact Mass794.24
IUPAC Name6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
SMILESC.COc1cc(-c2ccccc2)cc2cnc(Nc3ccccc3)nc12.COc1cc(Br)cc2cnc(Nc3ccccc3)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2.CH4/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;1H4
InChIKeyGLVPQUYACDRYCD-UHFFFAOYSA-N
XLogP9.20
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.55
LogP ≤ 59.20
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;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid with MolForge

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Related Compounds

4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
CID 70864156
6-bromo-8-cyclohexyloxy-N-phenylquinazolin-2-amine
CID 58499046
4-(2-anilino-8-methoxyquinazolin-6-yl)-2-methylbut-3-yn-2-ol
CID 141216293
1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
CID 159242843
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
CID 143913385
(6-bromo-8-methoxyquinazolin-2-yl)methanol
CID 156873044
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325361
4-methoxy-5-(4-methoxyphenyl)-N-phenylpyrimidin-2-amine
CID 70485810
5-fluoro-4-methoxy-N-phenylpyrimidin-2-amine
CID 121221051
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125
(2-anilino-6-methoxyquinazolin-5-yl) acetate
CID 141179962
1-N-benzyl-4-N-(6,7-dimethoxyquinazolin-2-yl)benzene-1,4-diamine
CID 67698095

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The IUPAC name of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid (CID 158295374) is 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid.
What is the SMILES notation for 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The canonical SMILES for 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid is C.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;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
The InChIKey is GLVPQUYACDRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C15H12BrN3O.C6H7BO2.CH4/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;1H4.
What are the key properties of 6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid?
6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid has a molecular weight of 795.55 g/mol, XLogP of 9.20, 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;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid is sourced from PubChem (CID 158295374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).