2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

C31H23Cl2F3N6O — CID 118916019

IUPAC2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILES[N-]=[N+]=NCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H23Cl2F3N6O/c32-24-10-3-20(4-11-24)28(21-5-12-25(33)13-6-21)22-7-14-27-26(17-22)29(41-30(40-27)43-16-15-39-42-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18H2,(H,38,40,41)
InChIKeyQGLUDJOMKLQXQH-UHFFFAOYSA-N
MW623.47 g/mol
LogP9.44
Rot. Bonds10

About 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine

2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 118916019) has the molecular formula C31H23Cl2F3N6O and a molecular weight of 623.47 g/mol. Its IUPAC name is 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID118916019
Molecular FormulaC31H23Cl2F3N6O
Molecular Weight623.47 g/mol
Exact Mass622.13
IUPAC Name2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILES[N-]=[N+]=NCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H23Cl2F3N6O/c32-24-10-3-20(4-11-24)28(21-5-12-25(33)13-6-21)22-7-14-27-26(17-22)29(41-30(40-27)43-16-15-39-42-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18H2,(H,38,40,41)
InChIKeyQGLUDJOMKLQXQH-UHFFFAOYSA-N
XLogP9.44
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.47
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949
3-[6-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)hexyl]guanidine
CID 22667942
4-Aminoquinazoline derivative, 9d
CID 22667990
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-amine
CID 25190631
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
CID 118916044
2-([6-[bis(4-chlorophenyl)methyl]-4-([[3-(trifluoromethyl)phenyl]methyl]amino)quinazolin-2-yl]oxy)-N-(2-hydroxyethyl)acetamide
CID 118916083
2-[([6-[Bis(4-chlorophenyl)methyl]-4-([[3-(trifluoromethyl)phenyl]methyl]amino)quinazolin-2-yl]oxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 118916096
6-[bis(4-chlorophenyl)methyl]-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
CID 118916173
N-tert-butyl-6-(4-chlorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 5330929

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 118916019) is 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is [N-]=[N+]=NCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is QGLUDJOMKLQXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N6O/c32-24-10-3-20(4-11-24)28(21-5-12-25(33)13-6-21)22-7-14-27-26(17-22)29(41-30(40-27)43-16-15-39-42-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18H2,(H,38,40,41).
What are the key properties of 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 623.47 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).