1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea

C13H15BrN4O2 — CID 71982766

IUPAC1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2nccn2C)ccc1Br
InChIInChI=1S/C13H15BrN4O2/c1-18-6-5-15-12(18)8-16-13(19)17-9-3-4-10(14)11(7-9)20-2/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyLXJZZAAQPKKXLL-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea

1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea (PubChem CID 71982766) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
PubChem CID71982766
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCc2nccn2C)ccc1Br
InChIInChI=1S/C13H15BrN4O2/c1-18-6-5-15-12(18)8-16-13(19)17-9-3-4-10(14)11(7-9)20-2/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyLXJZZAAQPKKXLL-UHFFFAOYSA-N
XLogP2.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea (CID 71982766) is 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea is COc1cc(NC(=O)NCc2nccn2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is LXJZZAAQPKKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-18-6-5-15-12(18)8-16-13(19)17-9-3-4-10(14)11(7-9)20-2/h3-7H,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea?
1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 339.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 71982766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).