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

C21H15ClF2N4O — CID 59222987

IUPACN-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(Cl)c4)cc3)ncnc12
InChIInChI=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)
InChIKeyDJURSTIDKGSTQU-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.40
Rot. Bonds6

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 NameN-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID59222987
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESFc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(Cl)c4)cc3)ncnc12
InChIInChI=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)
InChIKeyDJURSTIDKGSTQU-UHFFFAOYSA-N
XLogP5.40
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).