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

C17H13BrF2N6O — CID 89054059

IUPAC2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(/n1nc(OC)cc/c1=N\[H])C(F)(F)c1cccc(-c2ncc(Br)cn2)c1
InChIInChI=1S/C17H13BrF2N6O/c1-27-14-6-5-13(21)26(25-14)16(22)17(19,20)11-4-2-3-10(7-11)15-23-8-12(18)9-24-15/h2-9,21-22H,1H3/b21-13+,22-16+
InChIKeyWLHLTRMXKCRFGW-CZHHEZJISA-N
MW435.23 g/mol
LogP3.21
Rot. Bonds4

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

2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine (PubChem CID 89054059) has the molecular formula C17H13BrF2N6O and a molecular weight of 435.23 g/mol. Its IUPAC name is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine.

Molecular Properties

Compound Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine
PubChem CID89054059
Molecular FormulaC17H13BrF2N6O
Molecular Weight435.23 g/mol
Exact Mass434.03
IUPAC Name2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine
SMILES[H]/N=C(/n1nc(OC)cc/c1=N\[H])C(F)(F)c1cccc(-c2ncc(Br)cn2)c1
InChIInChI=1S/C17H13BrF2N6O/c1-27-14-6-5-13(21)26(25-14)16(22)17(19,20)11-4-2-3-10(7-11)15-23-8-12(18)9-24-15/h2-9,21-22H,1H3/b21-13+,22-16+
InChIKeyWLHLTRMXKCRFGW-CZHHEZJISA-N
XLogP3.21
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.21
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]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine?
The IUPAC name of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine (CID 89054059) is 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine.
What is the SMILES notation for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine?
The canonical SMILES for 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine is [H]/N=C(/n1nc(OC)cc/c1=N\[H])C(F)(F)c1cccc(-c2ncc(Br)cn2)c1.
What is the InChIKey of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine?
The InChIKey is WLHLTRMXKCRFGW-CZHHEZJISA-N. The full InChI is InChI=1S/C17H13BrF2N6O/c1-27-14-6-5-13(21)26(25-14)16(22)17(19,20)11-4-2-3-10(7-11)15-23-8-12(18)9-24-15/h2-9,21-22H,1H3/b21-13+,22-16+.
What are the key properties of 2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine?
2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine has a molecular weight of 435.23 g/mol, XLogP of 3.21, 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]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine is sourced from PubChem (CID 89054059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).