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

C23H20ClFN4O — CID 90094084

IUPAC2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C23H20ClFN4O/c1-29(2)10-11-30-23-18-12-15(6-8-21(18)27-14-28-23)17-4-3-9-26-22(17)16-5-7-20(25)19(24)13-16/h3-9,12-14H,10-11H2,1-2H3
InChIKeyCRIAKVOFQKKCIO-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.09
Rot. Bonds6

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

2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine (PubChem CID 90094084) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine
PubChem CID90094084
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C23H20ClFN4O/c1-29(2)10-11-30-23-18-12-15(6-8-21(18)27-14-28-23)17-4-3-9-26-22(17)16-5-7-20(25)19(24)13-16/h3-9,12-14H,10-11H2,1-2H3
InChIKeyCRIAKVOFQKKCIO-UHFFFAOYSA-N
XLogP5.09
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.09
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-dimethylethanamine?
The IUPAC name of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine (CID 90094084) is 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine is CN(C)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-dimethylethanamine?
The InChIKey is CRIAKVOFQKKCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-29(2)10-11-30-23-18-12-15(6-8-21(18)27-14-28-23)17-4-3-9-26-22(17)16-5-7-20(25)19(24)13-16/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of 2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine?
2-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylethanamine has a molecular weight of 422.89 g/mol, XLogP of 5.09, 6 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-dimethylethanamine is sourced from PubChem (CID 90094084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).