N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine

C91H96BrClF12N16 — CID 159851678

About N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine

N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 159851678) has the molecular formula C91H96BrClF12N16 and a molecular weight of 1757.21 g/mol. Its IUPAC name is N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
• PubChem CID: 159851678
• Molecular Formula: C91H96BrClF12N16
• Molecular Weight: 1757.21 g/mol
• Exact Mass: 1754.67
• IUPAC Name: N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine
• SMILES: Cc1cc(-c2nc(NCCCN(C)C)c3cccc(Br)c3n2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(NCCCN(C)C)c3cccc(C)c3n2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(NCCCN(C)C)c3cccc(Cl)c3n2)cc(C(F)(F)F)c1.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C27H27F3N4.C22H25F3N4.C21H22BrF3N4.C21H22ClF3N4/c1-18-9-7-12-23-24(18)32-25(33-26(23)31-13-8-14-34(2)3)21-15-20(19-10-5-4-6-11-19)16-22(17-21)27(28,29)30;1-14-11-16(13-17(12-14)22(23,24)25)20-27-19-15(2)7-5-8-18(19)21(28-20)26-9-6-10-29(3)4;2*1-13-10-14(12-15(11-13)21(23,24)25)19-27-18-16(6-4-7-17(18)22)20(28-19)26-8-5-9-29(2)3/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33);5,7-8,11-13H,6,9-10H2,1-4H3,(H,26,27,28);2*4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28)
• InChIKey: NQABNZUIEFYZQS-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 164.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.21
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?

The IUPAC name of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine (CID 159851678) is N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is Cc1cc(-c2nc(NCCCN(C)C)c3cccc(Br)c3n2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(NCCCN(C)C)c3cccc(C)c3n2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(NCCCN(C)C)c3cccc(Cl)c3n2)cc(C(F)(F)F)c1.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.

What is the InChIKey of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?

The InChIKey is NQABNZUIEFYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4.C22H25F3N4.C21H22BrF3N4.C21H22ClF3N4/c1-18-9-7-12-23-24(18)32-25(33-26(23)31-13-8-14-34(2)3)21-15-20(19-10-5-4-6-11-19)16-22(17-21)27(28,29)30;1-14-11-16(13-17(12-14)22(23,24)25)20-27-19-15(2)7-5-8-18(19)21(28-20)26-9-6-10-29(3)4;2*1-13-10-14(12-15(11-13)21(23,24)25)19-27-18-16(6-4-7-17(18)22)20(28-19)26-8-5-9-29(2)3/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H,31,32,33);5,7-8,11-13H,6,9-10H2,1-4H3,(H,26,27,28);2*4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28).

What are the key properties of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine?

N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 1757.21 g/mol, XLogP of 23.34, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N-[8-chloro-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[8-methyl-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 159851678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).