2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine

C17H15BrN6O — CID 89416158

IUPAC2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H]
InChIInChI=1S/C17H15BrN6O/c1-25-16-6-5-14(19)24(23-16)15(20)8-11-3-2-4-12(7-11)17-21-9-13(18)10-22-17/h2-7,9-10,19-20H,8H2,1H3/b19-14+,20-15+
InChIKeyCEKUUGFAYOQWFD-PXXPDPNMSA-N
MW399.25 g/mol
LogP2.66
Rot. Bonds4

About 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine

2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine (PubChem CID 89416158) has the molecular formula C17H15BrN6O and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine.

Molecular Properties

Compound Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine
PubChem CID89416158
Molecular FormulaC17H15BrN6O
Molecular Weight399.25 g/mol
Exact Mass398.05
IUPAC Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H]
InChIInChI=1S/C17H15BrN6O/c1-25-16-6-5-14(19)24(23-16)15(20)8-11-3-2-4-12(7-11)17-21-9-13(18)10-22-17/h2-7,9-10,19-20H,8H2,1H3/b19-14+,20-15+
InChIKeyCEKUUGFAYOQWFD-PXXPDPNMSA-N
XLogP2.66
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine?
The IUPAC name of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine (CID 89416158) is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine.
What is the SMILES notation for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine?
The canonical SMILES for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine is [H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H].
What is the InChIKey of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine?
The InChIKey is CEKUUGFAYOQWFD-PXXPDPNMSA-N. The full InChI is InChI=1S/C17H15BrN6O/c1-25-16-6-5-14(19)24(23-16)15(20)8-11-3-2-4-12(7-11)17-21-9-13(18)10-22-17/h2-7,9-10,19-20H,8H2,1H3/b19-14+,20-15+.
What are the key properties of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine?
2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine has a molecular weight of 399.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine is sourced from PubChem (CID 89416158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).