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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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).