6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C37H42BBrN6O4 — CID 160758542

IUPAC6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.CC1(C)OB(c2cccc(N)c2)OC1(C)C.COc1cc(-c2cccc(N)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12
InChIInChI=1S/C15H13N3O.C12H18BNO2.C9H7BrN2O.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-9H,16H2,1H3;5-8H,14H2,1-4H3;2-5H,1H3;1H4
InChIKeyRXTCOTDDMOHLJK-UHFFFAOYSA-N
MW725.50 g/mol
LogP7.49
Rot. Bonds4

About 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160758542) has the molecular formula C37H42BBrN6O4 and a molecular weight of 725.50 g/mol. Its IUPAC name is 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID160758542
Molecular FormulaC37H42BBrN6O4
Molecular Weight725.50 g/mol
Exact Mass724.25
IUPAC Name6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.CC1(C)OB(c2cccc(N)c2)OC1(C)C.COc1cc(-c2cccc(N)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12
InChIInChI=1S/C15H13N3O.C12H18BNO2.C9H7BrN2O.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-9H,16H2,1H3;5-8H,14H2,1-4H3;2-5H,1H3;1H4
InChIKeyRXTCOTDDMOHLJK-UHFFFAOYSA-N
XLogP7.49
TPSA140.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.50
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
6-bromo-8-(4,4-dimethylcyclohexyl)oxy-N-phenylquinazolin-2-amine
CID 91517572
6-bromo-N-phenyl-8-piperidin-4-yloxyquinazolin-2-amine
CID 118892398
4-[(6-Bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide
CID 157101176
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
8-(3-aminophenyl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;8-bromo-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157993253

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160758542) is 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C.CC1(C)OB(c2cccc(N)c2)OC1(C)C.COc1cc(-c2cccc(N)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12.
What is the InChIKey of 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is RXTCOTDDMOHLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.C12H18BNO2.C9H7BrN2O.CH4/c1-19-14-7-11(10-3-2-4-13(16)6-10)5-12-8-17-9-18-15(12)14;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;/h2-9H,16H2,1H3;5-8H,14H2,1-4H3;2-5H,1H3;1H4.
What are the key properties of 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 725.50 g/mol, XLogP of 7.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxyquinazoline;methane;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160758542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).