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

C22H24BrF3N4 — CID 121402812

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(C)c2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24BrF3N4/c1-13-6-7-14(2)19-18(13)21(27-8-5-9-30(3)4)29-20(28-19)15-10-16(22(24,25)26)12-17(23)11-15/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28,29)
InChIKeyBZMREKXBUJMXAT-UHFFFAOYSA-N
MW481.36 g/mol
LogP6.06
Rot. Bonds6

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

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402812) has the molecular formula C22H24BrF3N4 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402812
Molecular FormulaC22H24BrF3N4
Molecular Weight481.36 g/mol
Exact Mass480.11
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1ccc(C)c2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24BrF3N4/c1-13-6-7-14(2)19-18(13)21(27-8-5-9-30(3)4)29-20(28-19)15-10-16(22(24,25)26)12-17(23)11-15/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28,29)
InChIKeyBZMREKXBUJMXAT-UHFFFAOYSA-N
XLogP6.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 56.06
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-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402812) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1ccc(C)c2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BZMREKXBUJMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N4/c1-13-6-7-14(2)19-18(13)21(27-8-5-9-30(3)4)29-20(28-19)15-10-16(22(24,25)26)12-17(23)11-15/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,28,29).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 481.36 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-5,8-dimethylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).