6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C47H46BBrN6O6 — CID 159487522

IUPAC6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.CC1(C)OB(c2ccc(Oc3ccccc3)nc2)OC1(C)C.COc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12.COc1cc(Br)cc2cncnc12
InChIInChI=1S/C20H15N3O2.C17H20BNO3.C9H7BrN2O.CH4/c1-24-18-10-15(9-16-11-21-13-23-20(16)18)14-7-8-19(22-12-14)25-17-5-3-2-4-6-17;1-16(2)17(3,4)22-18(21-16)13-10-11-15(19-12-13)20-14-8-6-5-7-9-14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-13H,1H3;5-12H,1-4H3;2-5H,1H3;1H4
InChIKeyLXTNRQRTLNTZLE-UHFFFAOYSA-N
MW881.64 g/mol
LogP10.70
Rot. Bonds8

About 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159487522) has the molecular formula C47H46BBrN6O6 and a molecular weight of 881.64 g/mol. Its IUPAC name is 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159487522
Molecular FormulaC47H46BBrN6O6
Molecular Weight881.64 g/mol
Exact Mass880.28
IUPAC Name6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.CC1(C)OB(c2ccc(Oc3ccccc3)nc2)OC1(C)C.COc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12.COc1cc(Br)cc2cncnc12
InChIInChI=1S/C20H15N3O2.C17H20BNO3.C9H7BrN2O.CH4/c1-24-18-10-15(9-16-11-21-13-23-20(16)18)14-7-8-19(22-12-14)25-17-5-3-2-4-6-17;1-16(2)17(3,4)22-18(21-16)13-10-11-15(19-12-13)20-14-8-6-5-7-9-14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-13H,1H3;5-12H,1-4H3;2-5H,1H3;1H4
InChIKeyLXTNRQRTLNTZLE-UHFFFAOYSA-N
XLogP10.70
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.64
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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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
(2-Bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
CID 177376249
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
8-Methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline
CID 134265277
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
6-Bromo-8-methoxyquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-methoxyquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-methoxy-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157491578
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-Bromo-8-methoxyquinoline;6-bromo-5-phenyl-1,2,4-triazin-3-amine;bis(6-(8-methoxyquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine);8-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 158034699
6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
CID 158295374
6-Bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid
CID 158456255
6-bromo-8-methoxyquinazoline;3-fluoro-N,N-dihydroxyaniline;6-(3-fluorophenyl)-8-methoxyquinazoline;methane
CID 158575015

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159487522) is 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.CC1(C)OB(c2ccc(Oc3ccccc3)nc2)OC1(C)C.COc1cc(-c2ccc(Oc3ccccc3)nc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.
What is the InChIKey of 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LXTNRQRTLNTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C17H20BNO3.C9H7BrN2O.CH4/c1-24-18-10-15(9-16-11-21-13-23-20(16)18)14-7-8-19(22-12-14)25-17-5-3-2-4-6-17;1-16(2)17(3,4)22-18(21-16)13-10-11-15(19-12-13)20-14-8-6-5-7-9-14;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-13H,1H3;5-12H,1-4H3;2-5H,1H3;1H4.
What are the key properties of 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 881.64 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxyquinazoline;methane;8-methoxy-6-(6-phenoxy-3-pyridinyl)quinazoline;2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159487522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).