3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one

C26H26ClFN4O — CID 20694672

IUPAC3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one
SMILESCCN(CC)Cc1cccc(CCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
InChIKeyGGOPIKDXRWZLMT-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.20
Rot. Bonds8

About 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one (PubChem CID 20694672) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one
PubChem CID20694672
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC Name3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one
SMILESCCN(CC)Cc1cccc(CCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
InChIKeyGGOPIKDXRWZLMT-UHFFFAOYSA-N
XLogP5.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one (CID 20694672) is 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one is CCN(CC)Cc1cccc(CCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one?
The InChIKey is GGOPIKDXRWZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one has a molecular weight of 464.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 20694672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).