4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine

C13H10BrN3O — CID 55222406

IUPAC4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C13H10BrN3O/c1-15-13-16-5-4-10(17-13)12-7-8-6-9(14)2-3-11(8)18-12/h2-7H,1H3,(H,15,16,17)
InChIKeyCICUZJCGBIYTKG-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.69
Rot. Bonds2

About 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine

4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine (PubChem CID 55222406) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine
PubChem CID55222406
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C13H10BrN3O/c1-15-13-16-5-4-10(17-13)12-7-8-6-9(14)2-3-11(8)18-12/h2-7H,1H3,(H,15,16,17)
InChIKeyCICUZJCGBIYTKG-UHFFFAOYSA-N
XLogP3.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine (CID 55222406) is 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine is CNc1nccc(-c2cc3cc(Br)ccc3o2)n1.
What is the InChIKey of 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine?
The InChIKey is CICUZJCGBIYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c1-15-13-16-5-4-10(17-13)12-7-8-6-9(14)2-3-11(8)18-12/h2-7H,1H3,(H,15,16,17).
What are the key properties of 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine?
4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine has a molecular weight of 304.15 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-benzofuran-2-yl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 55222406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).