3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea

C15H18BrN3O2 — CID 66578210

IUPAC3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-9(2)19(4)15(20)17-13-10(3)18-21-14(13)11-5-7-12(16)8-6-11/h5-9H,1-4H3,(H,17,20)
InChIKeyVQGATWWUUOZYEE-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.28
Rot. Bonds3

About 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea

3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea (PubChem CID 66578210) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea
PubChem CID66578210
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)C(C)C
InChIInChI=1S/C15H18BrN3O2/c1-9(2)19(4)15(20)17-13-10(3)18-21-14(13)11-5-7-12(16)8-6-11/h5-9H,1-4H3,(H,17,20)
InChIKeyVQGATWWUUOZYEE-UHFFFAOYSA-N
XLogP4.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea?
The IUPAC name of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea (CID 66578210) is 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea.
What is the SMILES notation for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea?
The canonical SMILES for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea is Cc1noc(-c2ccc(Br)cc2)c1NC(=O)N(C)C(C)C.
What is the InChIKey of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea?
The InChIKey is VQGATWWUUOZYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-9(2)19(4)15(20)17-13-10(3)18-21-14(13)11-5-7-12(16)8-6-11/h5-9H,1-4H3,(H,17,20).
What are the key properties of 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea?
3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea has a molecular weight of 352.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-methyl-1-propan-2-ylurea is sourced from PubChem (CID 66578210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).