6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine

C28H19Cl2F3N4 — CID 118916205

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)nc1
InChIInChI=1S/C28H19Cl2F3N4/c29-21-7-1-17(2-8-21)26(18-3-9-22(30)10-4-18)19-5-12-25-24(13-19)27(37-16-36-25)35-15-23-11-6-20(14-34-23)28(31,32)33/h1-14,16,26H,15H2,(H,35,36,37)
InChIKeyPWGVQUBYNUZDIV-UHFFFAOYSA-N
MW539.39 g/mol
LogP8.14
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine (PubChem CID 118916205) has the molecular formula C28H19Cl2F3N4 and a molecular weight of 539.39 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
PubChem CID118916205
Molecular FormulaC28H19Cl2F3N4
Molecular Weight539.39 g/mol
Exact Mass538.09
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)nc1
InChIInChI=1S/C28H19Cl2F3N4/c29-21-7-1-17(2-8-21)26(18-3-9-22(30)10-4-18)19-5-12-25-24(13-19)27(37-16-36-25)35-15-23-11-6-20(14-34-23)28(31,32)33/h1-14,16,26H,15H2,(H,35,36,37)
InChIKeyPWGVQUBYNUZDIV-UHFFFAOYSA-N
XLogP8.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine (CID 118916205) is 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine is FC(F)(F)c1ccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)nc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?
The InChIKey is PWGVQUBYNUZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N4/c29-21-7-1-17(2-8-21)26(18-3-9-22(30)10-4-18)19-5-12-25-24(13-19)27(37-16-36-25)35-15-23-11-6-20(14-34-23)28(31,32)33/h1-14,16,26H,15H2,(H,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine has a molecular weight of 539.39 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).