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

C23H26BrF3N4 — CID 145099358

IUPACN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc2c1C
InChIInChI=1S/C23H26BrF3N4/c1-5-15-7-8-19-20(14(15)2)29-21(30-22(19)28-9-6-10-31(3)4)16-11-17(23(25,26)27)13-18(24)12-16/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,28,29,30)
InChIKeyWFBUFKAHXVGWKX-UHFFFAOYSA-N
MW495.39 g/mol
LogP6.31
Rot. Bonds7

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

N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 145099358) has the molecular formula C23H26BrF3N4 and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID145099358
Molecular FormulaC23H26BrF3N4
Molecular Weight495.39 g/mol
Exact Mass494.13
IUPAC NameN-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCc1ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc2c1C
InChIInChI=1S/C23H26BrF3N4/c1-5-15-7-8-19-20(14(15)2)29-21(30-22(19)28-9-6-10-31(3)4)16-11-17(23(25,26)27)13-18(24)12-16/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,28,29,30)
InChIKeyWFBUFKAHXVGWKX-UHFFFAOYSA-N
XLogP6.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.31
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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Related Compounds

6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
8-Bromobenzo[f]quinazoline-1,3-diamine
CID 456185
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
N6-[(3-bromophenyl)methyl]quinazoline-2,4,6-triamine
CID 44384038
4-N-butyl-5-(2-phenylethyl)quinazoline-2,4-diamine
CID 71041302
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453088
N''-{6-bromo-2-[(E)-2-(3,4-difluorophenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453090
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453125
2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine
CID 138683080
6-bromo-N-(2,5-dimethylphenyl)-4-phenylquinazolin-2-amine
CID 2173831
2-[2-[(dimethylamino)methyl]phenyl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine
CID 3234479

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 145099358) is N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CCc1ccc2c(NCCCN(C)C)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc2c1C.
What is the InChIKey of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WFBUFKAHXVGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N4/c1-5-15-7-8-19-20(14(15)2)29-21(30-22(19)28-9-6-10-31(3)4)16-11-17(23(25,26)27)13-18(24)12-16/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,28,29,30).
What are the key properties of N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 495.39 g/mol, XLogP of 6.31, 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]-7-ethyl-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 145099358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).