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

C21H22BrF3N4 — CID 121402795

IUPACN-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)ccc3Br)nc12
InChIInChI=1S/C21H22BrF3N4/c1-13-6-4-7-15-18(13)27-20(28-19(15)26-10-5-11-29(2)3)16-12-14(21(23,24)25)8-9-17(16)22/h4,6-9,12H,5,10-11H2,1-3H3,(H,26,27,28)
InChIKeyGWEFOUZDWUDMAO-UHFFFAOYSA-N
MW467.33 g/mol
LogP5.75
Rot. Bonds6

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

N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402795) has the molecular formula C21H22BrF3N4 and a molecular weight of 467.33 g/mol. Its IUPAC name is N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402795
Molecular FormulaC21H22BrF3N4
Molecular Weight467.33 g/mol
Exact Mass466.10
IUPAC NameN-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)ccc3Br)nc12
InChIInChI=1S/C21H22BrF3N4/c1-13-6-4-7-15-18(13)27-20(28-19(15)26-10-5-11-29(2)3)16-12-14(21(23,24)25)8-9-17(16)22/h4,6-9,12H,5,10-11H2,1-3H3,(H,26,27,28)
InChIKeyGWEFOUZDWUDMAO-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-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402795) is N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C(F)(F)F)ccc3Br)nc12.
What is the InChIKey of N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GWEFOUZDWUDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N4/c1-13-6-4-7-15-18(13)27-20(28-19(15)26-10-5-11-29(2)3)16-12-14(21(23,24)25)8-9-17(16)22/h4,6-9,12H,5,10-11H2,1-3H3,(H,26,27,28).
What are the key properties of N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-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-[2-[2-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).