1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea

C15H15Br2N3O — CID 2810999

IUPAC1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
SMILESCC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIInChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChIKeyJFNKIJKRXKPQCC-UHFFFAOYSA-N
MW413.11 g/mol
LogP5.37
Rot. Bonds3

About 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea

1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea (PubChem CID 2810999) has the molecular formula C15H15Br2N3O and a molecular weight of 413.11 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
PubChem CID2810999
Molecular FormulaC15H15Br2N3O
Molecular Weight413.11 g/mol
Exact Mass410.96
IUPAC Name1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea
SMILESCC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIInChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
InChIKeyJFNKIJKRXKPQCC-UHFFFAOYSA-N
XLogP5.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.11
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea?
The IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea (CID 2810999) is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea.
What is the SMILES notation for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea?
The canonical SMILES for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea is CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1.
What is the InChIKey of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea?
The InChIKey is JFNKIJKRXKPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea?
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea has a molecular weight of 413.11 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea is sourced from PubChem (CID 2810999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).