N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C54H66Br2F6N8Zn — CID 162072496

About N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 162072496) has the molecular formula C54H66Br2F6N8Zn and a molecular weight of 1166.36 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 162072496
• Molecular Formula: C54H66Br2F6N8Zn
• Molecular Weight: 1166.36 g/mol
• Exact Mass: 1162.30
• IUPAC Name: N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1cccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C4CCCCC4)cc(C(F)(F)F)c3)nc12.[CH-]1CCCCC1.[Zn+]Br
• InChI: InChI=1S/C27H33F3N4.C21H22BrF3N4.C6H11.BrH.Zn/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;1-13-6-4-7-17-18(13)27-19(28-20(17)26-8-5-9-29(2)3)14-10-15(21(23,24)25)12-16(22)11-14;1-2-4-6-5-3-1;;/h7,9,12,15-17,19H,4-6,8,10-11,13-14H2,1-3H3,(H,31,32,33);4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28);1H,2-6H2;1H;/q;;-1;;+2/p-1
• InChIKey: ZBGUKHMWMWKGME-UHFFFAOYSA-M
• XLogP: 15.78
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.36
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 162072496) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C4CCCCC4)cc(C(F)(F)F)c3)nc12.[CH-]1CCCCC1.[Zn+]Br.

What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is ZBGUKHMWMWKGME-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33F3N4.C21H22BrF3N4.C6H11.BrH.Zn/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;1-13-6-4-7-17-18(13)27-19(28-20(17)26-8-5-9-29(2)3)14-10-15(21(23,24)25)12-16(22)11-14;1-2-4-6-5-3-1;;/h7,9,12,15-17,19H,4-6,8,10-11,13-14H2,1-3H3,(H,31,32,33);4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28);1H,2-6H2;1H;/q;;-1;;+2/p-1.

What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 1166.36 g/mol, XLogP of 15.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 162072496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).