2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine

C14H15BrN4O — CID 104703596

IUPAC2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
SMILESCNc1cncc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C14H15BrN4O/c1-16-12-7-17-8-13(19-12)18-6-10-5-11(15)4-9-2-3-20-14(9)10/h4-5,7-8H,2-3,6H2,1H3,(H2,16,18,19)
InChIKeyBCPFOHCYQUVZRY-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.83
Rot. Bonds4

About 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine

2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine (PubChem CID 104703596) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
PubChem CID104703596
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
SMILESCNc1cncc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C14H15BrN4O/c1-16-12-7-17-8-13(19-12)18-6-10-5-11(15)4-9-2-3-20-14(9)10/h4-5,7-8H,2-3,6H2,1H3,(H2,16,18,19)
InChIKeyBCPFOHCYQUVZRY-UHFFFAOYSA-N
XLogP2.83
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine?
The IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine (CID 104703596) is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine?
The canonical SMILES for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine is CNc1cncc(NCc2cc(Br)cc3c2OCC3)n1.
What is the InChIKey of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine?
The InChIKey is BCPFOHCYQUVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-16-12-7-17-8-13(19-12)18-6-10-5-11(15)4-9-2-3-20-14(9)10/h4-5,7-8H,2-3,6H2,1H3,(H2,16,18,19).
What are the key properties of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine?
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine has a molecular weight of 335.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine is sourced from PubChem (CID 104703596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).