2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride

C23H27BrCl2F3N5O — CID 174461931

IUPAC2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CC(C)NCCc1ccc(Br)cc1OC(F)(F)F)c1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C23H25BrF3N5O.2ClH/c1-14(29-11-10-15-8-9-16(24)13-20(15)33-23(25,26)27)12-18(28)21-30-19-7-5-4-6-17(19)22(31-21)32(2)3;;/h4-9,13-14,28-29H,10-12H2,1-3H3;2*1H/b28-18+;;
InChIKeyFDZFOPLPSQMVRS-CHBAEZQBSA-N
MW597.31 g/mol
LogP6.18
Rot. Bonds9

About 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride

2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride (PubChem CID 174461931) has the molecular formula C23H27BrCl2F3N5O and a molecular weight of 597.31 g/mol. Its IUPAC name is 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound Name2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride
PubChem CID174461931
Molecular FormulaC23H27BrCl2F3N5O
Molecular Weight597.31 g/mol
Exact Mass595.07
IUPAC Name2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\CC(C)NCCc1ccc(Br)cc1OC(F)(F)F)c1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C23H25BrF3N5O.2ClH/c1-14(29-11-10-15-8-9-16(24)13-20(15)33-23(25,26)27)12-18(28)21-30-19-7-5-4-6-17(19)22(31-21)32(2)3;;/h4-9,13-14,28-29H,10-12H2,1-3H3;2*1H/b28-18+;;
InChIKeyFDZFOPLPSQMVRS-CHBAEZQBSA-N
XLogP6.18
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.31
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 87598214
3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
CID 142230460
2-N-[4-[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]cyclohexyl]-2-N-methylquinazoline-2,4-diamine
CID 90758038
3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride
CID 87996131
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
CID 68849504
N,N-dimethyl-2-[(E)-3-[4-[4-[2-(trifluoromethoxy)phenyl]butyl]cyclohexyl]prop-2-enyl]quinazolin-4-amine
CID 142229060
CID 162599103
CID 162599103

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride?
The IUPAC name of 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride (CID 174461931) is 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride?
The canonical SMILES for 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride is Cl.Cl.[H]/N=C(\CC(C)NCCc1ccc(Br)cc1OC(F)(F)F)c1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride?
The InChIKey is FDZFOPLPSQMVRS-CHBAEZQBSA-N. The full InChI is InChI=1S/C23H25BrF3N5O.2ClH/c1-14(29-11-10-15-8-9-16(24)13-20(15)33-23(25,26)27)12-18(28)21-30-19-7-5-4-6-17(19)22(31-21)32(2)3;;/h4-9,13-14,28-29H,10-12H2,1-3H3;2*1H/b28-18+;;.
What are the key properties of 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride?
2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride has a molecular weight of 597.31 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]butanimidoyl]-N,N-dimethylquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 174461931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).