2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine

C50H51BrF6N6 — CID 160613201

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.Cc1cccc2c(NCCCC(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C28H28F3N3.C22H23BrF3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31;1-13(2)6-5-9-27-21-18-8-4-7-14(3)19(18)28-20(29-21)15-10-16(22(24,25)26)12-17(23)11-15/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34);4,7-8,10-13H,5-6,9H2,1-3H3,(H,27,28,29)
InChIKeyRFTBAYJAHSHSJE-UHFFFAOYSA-N
MW929.89 g/mol
LogP15.37
Rot. Bonds13

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 160613201) has the molecular formula C50H51BrF6N6 and a molecular weight of 929.89 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID160613201
Molecular FormulaC50H51BrF6N6
Molecular Weight929.89 g/mol
Exact Mass928.33
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.Cc1cccc2c(NCCCC(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C28H28F3N3.C22H23BrF3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31;1-13(2)6-5-9-27-21-18-8-4-7-14(3)19(18)28-20(29-21)15-10-16(22(24,25)26)12-17(23)11-15/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34);4,7-8,10-13H,5-6,9H2,1-3H3,(H,27,28,29)
InChIKeyRFTBAYJAHSHSJE-UHFFFAOYSA-N
XLogP15.37
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.89
LogP ≤ 515.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine with MolForge

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Related Compounds

N''-{6-bromo-2-[(E)-2-(3,4-difluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453029
N''-{6-bromo-2-[(E)-2-(4-fluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453061
N''-{6-bromo-2-[(E)-2-(4-fluorophenyl)vinyl]quinazolin-4-yl}-N,N-diethylpropane-1,3-diamine
CID 121453085
N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453137
US12053473, Example I-182
CID 155520015
6-Bromo-2-phenyl-4-(4-phenylpiperidin-1-yl)quinazoline
CID 49844236
6-bromo-3-(6-bromo-4-phenylquinolin-2-yl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]quinolin-2-amine
CID 5244160
N-[1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 16294110
N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 155516483
N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 155551393
4-(3-Bromophenyl)-2-phenyl-8-(trifluoromethyl)quinazoline
CID 68669901
4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine
CID 45382118

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 160613201) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine is Cc1cccc2c(NCCCC(C)C)nc(-c3cc(-c4ccccc4)cc(C(F)(F)F)c3)nc12.Cc1cccc2c(NCCCC(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is RFTBAYJAHSHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3.C22H23BrF3N3/c1-18(2)9-8-14-32-27-24-13-7-10-19(3)25(24)33-26(34-27)22-15-21(20-11-5-4-6-12-20)16-23(17-22)28(29,30)31;1-13(2)6-5-9-27-21-18-8-4-7-14(3)19(18)28-20(29-21)15-10-16(22(24,25)26)12-17(23)11-15/h4-7,10-13,15-18H,8-9,14H2,1-3H3,(H,32,33,34);4,7-8,10-13H,5-6,9H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 929.89 g/mol, XLogP of 15.37, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(4-methylpentyl)quinazolin-4-amine;8-methyl-N-(4-methylpentyl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 160613201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).