6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C20H25BrN4O2S — CID 46552384

About 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 46552384) has the molecular formula C20H25BrN4O2S and a molecular weight of 465.42 g/mol. Its IUPAC name is 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
• PubChem CID: 46552384
• Molecular Formula: C20H25BrN4O2S
• Molecular Weight: 465.42 g/mol
• Exact Mass: 464.09
• IUPAC Name: 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
• SMILES: CC(C)Cn1c(SC(C)c2nc(C(C)(C)C)no2)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C20H25BrN4O2S/c1-11(2)10-25-17(26)14-9-13(21)7-8-15(14)22-19(25)28-12(3)16-23-18(24-27-16)20(4,5)6/h7-9,11-12H,10H2,1-6H3
• InChIKey: CGTPCKGFEZAMRM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.42
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?

The IUPAC name of 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 46552384) is 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SC(C)c2nc(C(C)(C)C)no2)nc2ccc(Br)cc2c1=O.

What is the InChIKey of 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?

The InChIKey is CGTPCKGFEZAMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2S/c1-11(2)10-25-17(26)14-9-13(21)7-8-15(14)22-19(25)28-12(3)16-23-18(24-27-16)20(4,5)6/h7-9,11-12H,10H2,1-6H3.

What are the key properties of 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?

6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 465.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 46552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).