2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride

C27H35BrCl2F3N5O — CID 87598214

IUPAC2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
SMILESCN(C)c1nc(NC2CCC(CNCCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C27H33BrF3N5O.2ClH/c1-36(2)25-22-7-3-4-8-23(22)34-26(35-25)33-21-13-9-18(10-14-21)17-32-15-5-6-19-11-12-20(28)16-24(19)37-27(29,30)31;;/h3-4,7-8,11-12,16,18,21,32H,5-6,9-10,13-15,17H2,1-2H3,(H,33,34,35);2*1H
InChIKeyBUJZCMPYZBPEQY-UHFFFAOYSA-N
MW653.42 g/mol
LogP7.39
Rot. Bonds10

About 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride

2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride (PubChem CID 87598214) has the molecular formula C27H35BrCl2F3N5O and a molecular weight of 653.42 g/mol. Its IUPAC name is 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
PubChem CID87598214
Molecular FormulaC27H35BrCl2F3N5O
Molecular Weight653.42 g/mol
Exact Mass651.14
IUPAC Name2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
SMILESCN(C)c1nc(NC2CCC(CNCCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C27H33BrF3N5O.2ClH/c1-36(2)25-22-7-3-4-8-23(22)34-26(35-25)33-21-13-9-18(10-14-21)17-32-15-5-6-19-11-12-20(28)16-24(19)37-27(29,30)31;;/h3-4,7-8,11-12,16,18,21,32H,5-6,9-10,13-15,17H2,1-2H3,(H,33,34,35);2*1H
InChIKeyBUJZCMPYZBPEQY-UHFFFAOYSA-N
XLogP7.39
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.42
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
CID 142230460
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
CID 90758038
CID 162599103
CID 162599103
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride
CID 174461931
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The IUPAC name of 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride (CID 87598214) is 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride.
What is the SMILES notation for 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The canonical SMILES for 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride is CN(C)c1nc(NC2CCC(CNCCCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl.Cl.
What is the InChIKey of 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The InChIKey is BUJZCMPYZBPEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF3N5O.2ClH/c1-36(2)25-22-7-3-4-8-23(22)34-26(35-25)33-21-13-9-18(10-14-21)17-32-15-5-6-19-11-12-20(28)16-24(19)37-27(29,30)31;;/h3-4,7-8,11-12,16,18,21,32H,5-6,9-10,13-15,17H2,1-2H3,(H,33,34,35);2*1H.
What are the key properties of 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride has a molecular weight of 653.42 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride is sourced from PubChem (CID 87598214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).