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

C21H22BrF3N4 — CID 121402495

IUPACN-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(-c2nc(NCCCN(C)C)c3cccc(Br)c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22BrF3N4/c1-13-10-14(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/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28)
InChIKeyKHDCBSVPFMUAEY-UHFFFAOYSA-N
MW467.33 g/mol
LogP5.75
Rot. Bonds6

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

N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402495) has the molecular formula C21H22BrF3N4 and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402495
Molecular FormulaC21H22BrF3N4
Molecular Weight467.33 g/mol
Exact Mass466.10
IUPAC NameN-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(-c2nc(NCCCN(C)C)c3cccc(Br)c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22BrF3N4/c1-13-10-14(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/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,27,28)
InChIKeyKHDCBSVPFMUAEY-UHFFFAOYSA-N
XLogP5.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
The IUPAC name of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402495) is N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-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?
The canonical SMILES for N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(-c2nc(NCCCN(C)C)c3cccc(Br)c3n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[8-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KHDCBSVPFMUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N4/c1-13-10-14(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/h4,6-7,10-12H,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-bromo-2-[3-methyl-5-(trifluoromethyl)phenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 467.33 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 121402495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).