1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine

C22H18ClFN4O — CID 142726238

IUPAC1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine
SMILESCN(C)COc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C22H18ClFN4O/c1-28(2)13-29-22-17-10-14(6-8-20(17)26-12-27-22)16-4-3-9-25-21(16)15-5-7-19(24)18(23)11-15/h3-12H,13H2,1-2H3
InChIKeyKFRYZFPFNCOGOC-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.05
Rot. Bonds5

About 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine

1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine (PubChem CID 142726238) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine
PubChem CID142726238
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine
SMILESCN(C)COc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C22H18ClFN4O/c1-28(2)13-29-22-17-10-14(6-8-20(17)26-12-27-22)16-4-3-9-25-21(16)15-5-7-19(24)18(23)11-15/h3-12H,13H2,1-2H3
InChIKeyKFRYZFPFNCOGOC-UHFFFAOYSA-N
XLogP5.05
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine (CID 142726238) is 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine is CN(C)COc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine?
The InChIKey is KFRYZFPFNCOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-28(2)13-29-22-17-10-14(6-8-20(17)26-12-27-22)16-4-3-9-25-21(16)15-5-7-19(24)18(23)11-15/h3-12H,13H2,1-2H3.
What are the key properties of 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine?
1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine has a molecular weight of 408.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxy-N,N-dimethylmethanamine is sourced from PubChem (CID 142726238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).