N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine

C20H12F4N4O — CID 70789698

IUPACN-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C20H12F4N4O/c21-15-11-13(5-6-17(15)29-20(22,23)24)26-19-14-3-1-2-4-16(14)27-18(28-19)12-7-9-25-10-8-12/h1-11H,(H,26,27,28)
InChIKeyWMDBHYKXQXJTMU-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.47
Rot. Bonds4

About N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine

N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789698) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789698
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC NameN-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C20H12F4N4O/c21-15-11-13(5-6-17(15)29-20(22,23)24)26-19-14-3-1-2-4-16(14)27-18(28-19)12-7-9-25-10-8-12/h1-11H,(H,26,27,28)
InChIKeyWMDBHYKXQXJTMU-UHFFFAOYSA-N
XLogP5.47
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789698) is N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine is Fc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OC(F)(F)F.
What is the InChIKey of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is WMDBHYKXQXJTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-15-11-13(5-6-17(15)29-20(22,23)24)26-19-14-3-1-2-4-16(14)27-18(28-19)12-7-9-25-10-8-12/h1-11H,(H,26,27,28).
What are the key properties of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 400.34 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).