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

C20H17BrN4O3 — CID 53100969

IUPAC1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c1=O
InChIInChI=1S/C20H17BrN4O3/c1-12(2)25-19(26)14-8-4-6-10-16(14)24(20(25)27)11-17-22-18(23-28-17)13-7-3-5-9-15(13)21/h3-10,12H,11H2,1-2H3
InChIKeyUHZLEWMGWKSJPN-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.60
Rot. Bonds4

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

1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione (PubChem CID 53100969) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
PubChem CID53100969
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c1=O
InChIInChI=1S/C20H17BrN4O3/c1-12(2)25-19(26)14-8-4-6-10-16(14)24(20(25)27)11-17-22-18(23-28-17)13-7-3-5-9-15(13)21/h3-10,12H,11H2,1-2H3
InChIKeyUHZLEWMGWKSJPN-UHFFFAOYSA-N
XLogP3.60
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione (CID 53100969) is 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione is CC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3Br)no2)c1=O.
What is the InChIKey of 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The InChIKey is UHZLEWMGWKSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-12(2)25-19(26)14-8-4-6-10-16(14)24(20(25)27)11-17-22-18(23-28-17)13-7-3-5-9-15(13)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione has a molecular weight of 441.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 53100969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).