1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione

C21H19BrN4O3 — CID 30850045

IUPAC1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)Cn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O
InChIInChI=1S/C21H19BrN4O3/c1-13(2)11-26-20(27)16-8-3-4-9-17(16)25(21(26)28)12-18-23-19(24-29-18)14-6-5-7-15(22)10-14/h3-10,13H,11-12H2,1-2H3
InChIKeyMYGBPFUBELQOPX-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.68
Rot. Bonds5

About 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione (PubChem CID 30850045) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
PubChem CID30850045
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
SMILESCC(C)Cn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O
InChIInChI=1S/C21H19BrN4O3/c1-13(2)11-26-20(27)16-8-3-4-9-17(16)25(21(26)28)12-18-23-19(24-29-18)14-6-5-7-15(22)10-14/h3-10,13H,11-12H2,1-2H3
InChIKeyMYGBPFUBELQOPX-UHFFFAOYSA-N
XLogP3.68
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione?
The IUPAC name of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione (CID 30850045) is 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione is CC(C)Cn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O.
What is the InChIKey of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione?
The InChIKey is MYGBPFUBELQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-13(2)11-26-20(27)16-8-3-4-9-17(16)25(21(26)28)12-18-23-19(24-29-18)14-6-5-7-15(22)10-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione?
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione has a molecular weight of 455.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione is sourced from PubChem (CID 30850045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).