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

C66H59BBrF3N10O5 — CID 161425322

About 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

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 (PubChem CID 161425322) has the molecular formula C66H59BBrF3N10O5 and a molecular weight of 1219.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161425322
• Molecular Formula: C66H59BBrF3N10O5
• Molecular Weight: 1219.97 g/mol
• Exact Mass: 1218.39
• IUPAC Name: 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
• SMILES: C=CC(=O)Nc1cccc(-c2cc(-c3cccc(Nc4cccc(C(F)(F)F)c4)c3)cc3cncnc23)c1.CC1(C)OB(c2cccc(N)c2)OC1(C)C.COc1cc(-c2cccc(N)c2)cc2cncnc12.COc1cc(Br)cc2cncnc12
• InChI: InChI=1S/C30H21F3N4O.C15H13N3O.C12H18BNO2.C9H7BrN2O/c1-2-28(38)37-25-10-4-7-20(14-25)27-15-21(12-22-17-34-18-35-29(22)27)19-6-3-9-24(13-19)36-26-11-5-8-23(16-26)30(31,32)33;1-19-14-7-11(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/h2-18,36H,1H2,(H,37,38);2-9H,16H2,1H3;5-8H,14H2,1-4H3;2-5H,1H3
• InChIKey: VXGZAYFCIUHGSC-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 207.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.97
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)Nc1cccc(-c2cc(-c3cccc(Nc4cccc(C(F)(F)F)c4)c3)cc3cncnc23)c1.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;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?

The InChIKey is VXGZAYFCIUHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O.C15H13N3O.C12H18BNO2.C9H7BrN2O/c1-2-28(38)37-25-10-4-7-20(14-25)27-15-21(12-22-17-34-18-35-29(22)27)19-6-3-9-24(13-19)36-26-11-5-8-23(16-26)30(31,32)33;1-19-14-7-11(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/h2-18,36H,1H2,(H,37,38);2-9H,16H2,1H3;5-8H,14H2,1-4H3;2-5H,1H3.

What are the key properties of 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?

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 has a molecular weight of 1219.97 g/mol, XLogP of 14.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161425322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).