N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C21H15ClF2N4O — CID 59222987

About N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 59222987) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
• PubChem CID: 59222987
• Molecular Formula: C21H15ClF2N4O
• Molecular Weight: 412.83 g/mol
• Exact Mass: 412.09
• IUPAC Name: N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
• SMILES: Fc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(Cl)c4)cc3)ncnc12
• InChI: InChI=1S/C21H15ClF2N4O/c22-18-11-15(8-10-25-18)29-14-3-1-13(2-4-14)7-9-26-21-19-16(23)5-6-17(24)20(19)27-12-28-21/h1-6,8,10-12H,7,9H2,(H,26,27,28)
• InChIKey: DJURSTIDKGSTQU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.83
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?

The IUPAC name of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 59222987) is N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

What is the SMILES notation for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?

The canonical SMILES for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is Fc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(Cl)c4)cc3)ncnc12.

What is the InChIKey of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?

The InChIKey is DJURSTIDKGSTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c22-18-11-15(8-10-25-18)29-14-3-1-13(2-4-14)7-9-26-21-19-16(23)5-6-17(24)20(19)27-12-28-21/h1-6,8,10-12H,7,9H2,(H,26,27,28).

What are the key properties of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?

N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 412.83 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 59222987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).