1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea

C18H17BrN4O2 — CID 100665519

IUPAC1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2noc(-c3cccc(Br)c3)n2)c(C)c1
InChIInChI=1S/C18H17BrN4O2/c1-11-6-7-15(12(2)8-11)21-18(24)20-10-16-22-17(25-23-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,24)
InChIKeyQXQGSRJRIMRYAF-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.44
Rot. Bonds4

About 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea

1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea (PubChem CID 100665519) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
PubChem CID100665519
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2noc(-c3cccc(Br)c3)n2)c(C)c1
InChIInChI=1S/C18H17BrN4O2/c1-11-6-7-15(12(2)8-11)21-18(24)20-10-16-22-17(25-23-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,24)
InChIKeyQXQGSRJRIMRYAF-UHFFFAOYSA-N
XLogP4.44
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea (CID 100665519) is 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCc2noc(-c3cccc(Br)c3)n2)c(C)c1.
What is the InChIKey of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea?
The InChIKey is QXQGSRJRIMRYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11-6-7-15(12(2)8-11)21-18(24)20-10-16-22-17(25-23-16)13-4-3-5-14(19)9-13/h3-9H,10H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea?
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 401.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 100665519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).