N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C21H22ClFN4O2 — CID 21223902

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c22-18-12-15(2-4-19(18)23)26-21-17-13-16(3-5-20(17)24-14-25-21)29-9-1-6-27-7-10-28-11-8-27/h2-5,12-14H,1,6-11H2,(H,24,25,26)
InChIKeyJKEZGWFKIIBMIZ-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.27
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 21223902) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID21223902
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c22-18-12-15(2-4-19(18)23)26-21-17-13-16(3-5-20(17)24-14-25-21)29-9-1-6-27-7-10-28-11-8-27/h2-5,12-14H,1,6-11H2,(H,24,25,26)
InChIKeyJKEZGWFKIIBMIZ-UHFFFAOYSA-N
XLogP4.27
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 21223902) is N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is Fc1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is JKEZGWFKIIBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c22-18-12-15(2-4-19(18)23)26-21-17-13-16(3-5-20(17)24-14-25-21)29-9-1-6-27-7-10-28-11-8-27/h2-5,12-14H,1,6-11H2,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 416.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 21223902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).