2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine

C25H24ClFN4O — CID 90094980

IUPAC2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C25H24ClFN4O/c1-3-31(4-2)12-13-32-25-20-14-17(8-10-23(20)29-16-30-25)19-6-5-11-28-24(19)18-7-9-22(27)21(26)15-18/h5-11,14-16H,3-4,12-13H2,1-2H3
InChIKeyPMIKAUHDWRTRKV-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.87
Rot. Bonds8

About 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine

2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine (PubChem CID 90094980) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine
PubChem CID90094980
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC Name2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C25H24ClFN4O/c1-3-31(4-2)12-13-32-25-20-14-17(8-10-23(20)29-16-30-25)19-6-5-11-28-24(19)18-7-9-22(27)21(26)15-18/h5-11,14-16H,3-4,12-13H2,1-2H3
InChIKeyPMIKAUHDWRTRKV-UHFFFAOYSA-N
XLogP5.87
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine (CID 90094980) is 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine is CCN(CC)CCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine?
The InChIKey is PMIKAUHDWRTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c1-3-31(4-2)12-13-32-25-20-14-17(8-10-23(20)29-16-30-25)19-6-5-11-28-24(19)18-7-9-22(27)21(26)15-18/h5-11,14-16H,3-4,12-13H2,1-2H3.
What are the key properties of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine?
2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine has a molecular weight of 450.95 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-diethylethanamine is sourced from PubChem (CID 90094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).