3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea

C12H16BrN3O — CID 86800110

IUPAC3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)Nc1ccc(Br)c(C)n1
InChIInChI=1S/C12H16BrN3O/c1-8(2)7-16(4)12(17)15-11-6-5-10(13)9(3)14-11/h5-6H,1,7H2,2-4H3,(H,14,15,17)
InChIKeyHROUJAPYFCYVSJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.19
Rot. Bonds3

About 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea

3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea (PubChem CID 86800110) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea
PubChem CID86800110
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(C)C(=O)Nc1ccc(Br)c(C)n1
InChIInChI=1S/C12H16BrN3O/c1-8(2)7-16(4)12(17)15-11-6-5-10(13)9(3)14-11/h5-6H,1,7H2,2-4H3,(H,14,15,17)
InChIKeyHROUJAPYFCYVSJ-UHFFFAOYSA-N
XLogP3.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea?
The IUPAC name of 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea (CID 86800110) is 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea?
The canonical SMILES for 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea is C=C(C)CN(C)C(=O)Nc1ccc(Br)c(C)n1.
What is the InChIKey of 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea?
The InChIKey is HROUJAPYFCYVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8(2)7-16(4)12(17)15-11-6-5-10(13)9(3)14-11/h5-6H,1,7H2,2-4H3,(H,14,15,17).
What are the key properties of 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea?
3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea has a molecular weight of 298.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-methyl-2-pyridinyl)-1-methyl-1-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 86800110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).