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

C31H25Cl2F3N4O — CID 118916034

IUPAC2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESNCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H25Cl2F3N4O/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(40-30(39-27)41-16-15-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18,37H2,(H,38,39,40)
InChIKeyJMFXJJLJHCBVMO-UHFFFAOYSA-N
MW597.47 g/mol
LogP8.09
Rot. Bonds9

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

2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 118916034) has the molecular formula C31H25Cl2F3N4O and a molecular weight of 597.47 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID118916034
Molecular FormulaC31H25Cl2F3N4O
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC Name2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESNCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H25Cl2F3N4O/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(40-30(39-27)41-16-15-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18,37H2,(H,38,39,40)
InChIKeyJMFXJJLJHCBVMO-UHFFFAOYSA-N
XLogP8.09
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 118916034) is 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is NCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is JMFXJJLJHCBVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N4O/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(40-30(39-27)41-16-15-37)38-18-19-1-8-23(9-2-19)31(34,35)36/h1-14,17,28H,15-16,18,37H2,(H,38,39,40).
What are the key properties of 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 597.47 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-6-[bis(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).