N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C27H19F3N4 — CID 50898222

IUPACN-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccncc3)cc2)c2ccccc2n1
InChIInChI=1S/C27H19F3N4/c28-27(29,30)23-7-3-1-5-21(23)26-33-24-8-4-2-6-22(24)25(34-26)32-17-18-9-11-19(12-10-18)20-13-15-31-16-14-20/h1-16H,17H2,(H,32,33,34)
InChIKeyOZHWJTKJRJQEKI-UHFFFAOYSA-N
MW456.47 g/mol
LogP6.99
Rot. Bonds5

About N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 50898222) has the molecular formula C27H19F3N4 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID50898222
Molecular FormulaC27H19F3N4
Molecular Weight456.47 g/mol
Exact Mass456.16
IUPAC NameN-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccncc3)cc2)c2ccccc2n1
InChIInChI=1S/C27H19F3N4/c28-27(29,30)23-7-3-1-5-21(23)26-33-24-8-4-2-6-22(24)25(34-26)32-17-18-9-11-19(12-10-18)20-13-15-31-16-14-20/h1-16H,17H2,(H,32,33,34)
InChIKeyOZHWJTKJRJQEKI-UHFFFAOYSA-N
XLogP6.99
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 50898222) is N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(NCc2ccc(-c3ccncc3)cc2)c2ccccc2n1.
What is the InChIKey of N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is OZHWJTKJRJQEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4/c28-27(29,30)23-7-3-1-5-21(23)26-33-24-8-4-2-6-22(24)25(34-26)32-17-18-9-11-19(12-10-18)20-13-15-31-16-14-20/h1-16H,17H2,(H,32,33,34).
What are the key properties of N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 456.47 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 50898222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).