N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C27H26BrF3N4 — CID 121402855

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(-c2ccccc2)ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H26BrF3N4/c1-17-22(18-8-5-4-6-9-18)10-11-23-24(17)33-25(34-26(23)32-12-7-13-35(2)3)19-14-20(27(29,30)31)16-21(28)15-19/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34)
InChIKeyBQXNMTFDPWWHHP-UHFFFAOYSA-N
MW543.43 g/mol
LogP7.42
Rot. Bonds7

About N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402855) has the molecular formula C27H26BrF3N4 and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402855
Molecular FormulaC27H26BrF3N4
Molecular Weight543.43 g/mol
Exact Mass542.13
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1c(-c2ccccc2)ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C27H26BrF3N4/c1-17-22(18-8-5-4-6-9-18)10-11-23-24(17)33-25(34-26(23)32-12-7-13-35(2)3)19-14-20(27(29,30)31)16-21(28)15-19/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34)
InChIKeyBQXNMTFDPWWHHP-UHFFFAOYSA-N
XLogP7.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 57.42
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]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402855) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1c(-c2ccccc2)ccc2c(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]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BQXNMTFDPWWHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF3N4/c1-17-22(18-8-5-4-6-9-18)10-11-23-24(17)33-25(34-26(23)32-12-7-13-35(2)3)19-14-20(27(29,30)31)16-21(28)15-19/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,32,33,34).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 543.43 g/mol, XLogP of 7.42, 7 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]-8-methyl-7-phenylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).