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

C21H14F4N4O — CID 70789645

IUPACN-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OCC(F)(F)F
InChIInChI=1S/C21H14F4N4O/c22-16-11-14(5-6-18(16)30-12-21(23,24)25)27-20-15-3-1-2-4-17(15)28-19(29-20)13-7-9-26-10-8-13/h1-11H,12H2,(H,27,28,29)
InChIKeyVIULZNIHAWKRHE-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.52
Rot. Bonds5

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

N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789645) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789645
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC NameN-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OCC(F)(F)F
InChIInChI=1S/C21H14F4N4O/c22-16-11-14(5-6-18(16)30-12-21(23,24)25)27-20-15-3-1-2-4-17(15)28-19(29-20)13-7-9-26-10-8-13/h1-11H,12H2,(H,27,28,29)
InChIKeyVIULZNIHAWKRHE-UHFFFAOYSA-N
XLogP5.52
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.52
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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789645) is N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine is Fc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1OCC(F)(F)F.
What is the InChIKey of N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is VIULZNIHAWKRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-16-11-14(5-6-18(16)30-12-21(23,24)25)27-20-15-3-1-2-4-17(15)28-19(29-20)13-7-9-26-10-8-13/h1-11H,12H2,(H,27,28,29).
What are the key properties of N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 414.36 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).