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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Related Compounds

2-[2-[3-(5-Bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methoxypyridazin-3-imine
CID 89054059
2-[2-[3-(5-Bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-methylpyridazin-3-imine
CID 143912903
1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]-2,2-difluoroethanimidoyl]-6-imino-N,N-dimethylpyridazin-3-amine
CID 144016761
5-Bromo-2-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 66304272
O-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine
CID 22631181
5-Bromo-2-(M-tolyl)pyrimidine
CID 49758693
[3-(5-Bromopyrimidin-2-yl)phenyl]methanamine
CID 58289741
O-[3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]hydroxylamine
CID 69924398
1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid
CID 70876400
5-Bromo-2-(3,5-dimethylphenyl)pyrimidine
CID 86688751
1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide
CID 89054229
2-[2-[3-(5-Bromopyrimidin-2-yl)phenyl]propanimidoyl]-6-methoxypyridazin-3-imine
CID 89054230

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).