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

C18H17BrN6O — CID 89054230

IUPAC2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(\C(C)c1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H]
InChIInChI=1S/C18H17BrN6O/c1-11(17(21)25-15(20)6-7-16(24-25)26-2)12-4-3-5-13(8-12)18-22-9-14(19)10-23-18/h3-11,20-21H,1-2H3/b20-15+,21-17+
InChIKeyAWZKTHQKHZQGTJ-UKSONLHTSA-N
MW413.28 g/mol
LogP3.22
Rot. Bonds4

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

2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine (PubChem CID 89054230) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine.

Molecular Properties

Compound Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine
PubChem CID89054230
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(\C(C)c1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H]
InChIInChI=1S/C18H17BrN6O/c1-11(17(21)25-15(20)6-7-16(24-25)26-2)12-4-3-5-13(8-12)18-22-9-14(19)10-23-18/h3-11,20-21H,1-2H3/b20-15+,21-17+
InChIKeyAWZKTHQKHZQGTJ-UKSONLHTSA-N
XLogP3.22
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.22
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]propanimidoyl]-6-methoxypyridazin-3-imine?
The IUPAC name of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine (CID 89054230) is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine.
What is the SMILES notation for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine?
The canonical SMILES for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine is [H]/N=C(\C(C)c1cccc(-c2ncc(Br)cn2)c1)n1nc(OC)cc/c1=N\[H].
What is the InChIKey of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine?
The InChIKey is AWZKTHQKHZQGTJ-UKSONLHTSA-N. The full InChI is InChI=1S/C18H17BrN6O/c1-11(17(21)25-15(20)6-7-16(24-25)26-2)12-4-3-5-13(8-12)18-22-9-14(19)10-23-18/h3-11,20-21H,1-2H3/b20-15+,21-17+.
What are the key properties of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine?
2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine has a molecular weight of 413.28 g/mol, XLogP of 3.22, 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]propanimidoyl]-6-methoxypyridazin-3-imine is sourced from PubChem (CID 89054230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).