2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine

C25H22F3N3O — CID 46498613

IUPAC2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESCCCCc1ccc(-c2nc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H22F3N3O/c1-2-3-6-17-9-11-18(12-10-17)23-30-22-8-5-4-7-21(22)24(31-23)29-19-13-15-20(16-14-19)32-25(26,27)28/h4-5,7-16H,2-3,6H2,1H3,(H,29,30,31)
InChIKeyGWIWFEZFQFZMEB-UHFFFAOYSA-N
MW437.47 g/mol
LogP7.28
Rot. Bonds7

About 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine

2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine (PubChem CID 46498613) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
PubChem CID46498613
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESCCCCc1ccc(-c2nc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H22F3N3O/c1-2-3-6-17-9-11-18(12-10-17)23-30-22-8-5-4-7-21(22)24(31-23)29-19-13-15-20(16-14-19)32-25(26,27)28/h4-5,7-16H,2-3,6H2,1H3,(H,29,30,31)
InChIKeyGWIWFEZFQFZMEB-UHFFFAOYSA-N
XLogP7.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The IUPAC name of 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine (CID 46498613) is 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine is CCCCc1ccc(-c2nc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The InChIKey is GWIWFEZFQFZMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-2-3-6-17-9-11-18(12-10-17)23-30-22-8-5-4-7-21(22)24(31-23)29-19-13-15-20(16-14-19)32-25(26,27)28/h4-5,7-16H,2-3,6H2,1H3,(H,29,30,31).
What are the key properties of 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine?
2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine has a molecular weight of 437.47 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 46498613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).