N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C21H15ClFN3O — CID 23727980

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1
InChIInChI=1S/C21H15ClFN3O/c22-18-11-16(26-21-17-6-1-2-7-19(17)24-13-25-21)8-9-20(18)27-12-14-4-3-5-15(23)10-14/h1-11,13H,12H2,(H,24,25,26)
InChIKeyWSCIAEIHLKCXIK-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.74
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 23727980) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID23727980
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1
InChIInChI=1S/C21H15ClFN3O/c22-18-11-16(26-21-17-6-1-2-7-19(17)24-13-25-21)8-9-20(18)27-12-14-4-3-5-15(23)10-14/h1-11,13H,12H2,(H,24,25,26)
InChIKeyWSCIAEIHLKCXIK-UHFFFAOYSA-N
XLogP5.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 23727980) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is WSCIAEIHLKCXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-18-11-16(26-21-17-6-1-2-7-19(17)24-13-25-21)8-9-20(18)27-12-14-4-3-5-15(23)10-14/h1-11,13H,12H2,(H,24,25,26).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 379.82 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 23727980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).