1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide

C19H18BrN7O — CID 89054229

IUPAC1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide
SMILES[H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(C(=O)NC)cc/c1=N\C
InChIInChI=1S/C19H18BrN7O/c1-22-17-7-6-15(19(28)23-2)26-27(17)16(21)9-12-4-3-5-13(8-12)18-24-10-14(20)11-25-18/h3-8,10-11,21H,9H2,1-2H3,(H,23,28)/b21-16+,22-17+
InChIKeyLEBOSGFGOBTLOY-LPFJTETCSA-N
MW440.31 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide

1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide (PubChem CID 89054229) has the molecular formula C19H18BrN7O and a molecular weight of 440.31 g/mol. Its IUPAC name is 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide
PubChem CID89054229
Molecular FormulaC19H18BrN7O
Molecular Weight440.31 g/mol
Exact Mass439.08
IUPAC Name1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide
SMILES[H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(C(=O)NC)cc/c1=N\C
InChIInChI=1S/C19H18BrN7O/c1-22-17-7-6-15(19(28)23-2)26-27(17)16(21)9-12-4-3-5-13(8-12)18-24-10-14(20)11-25-18/h3-8,10-11,21H,9H2,1-2H3,(H,23,28)/b21-16+,22-17+
InChIKeyLEBOSGFGOBTLOY-LPFJTETCSA-N
XLogP2.06
TPSA108.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 52.06
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 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide?
The IUPAC name of 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide (CID 89054229) is 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide?
The canonical SMILES for 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide is [H]/N=C(\Cc1cccc(-c2ncc(Br)cn2)c1)n1nc(C(=O)NC)cc/c1=N\C.
What is the InChIKey of 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide?
The InChIKey is LEBOSGFGOBTLOY-LPFJTETCSA-N. The full InChI is InChI=1S/C19H18BrN7O/c1-22-17-7-6-15(19(28)23-2)26-27(17)16(21)9-12-4-3-5-13(8-12)18-24-10-14(20)11-25-18/h3-8,10-11,21H,9H2,1-2H3,(H,23,28)/b21-16+,22-17+.
What are the key properties of 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide?
1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide has a molecular weight of 440.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-N-methyl-6-methyliminopyridazine-3-carboxamide is sourced from PubChem (CID 89054229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).