1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid

C18H15BrN6O2 — CID 70876400

IUPAC1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid
SMILES[H]/N=c1\ccc(C(=O)O)nn1/C(Cc1cccc(-c2ncc(Br)cn2)c1)=N/C
InChIInChI=1S/C18H15BrN6O2/c1-21-16(25-15(20)6-5-14(24-25)18(26)27)8-11-3-2-4-12(7-11)17-22-9-13(19)10-23-17/h2-7,9-10,20H,8H2,1H3,(H,26,27)/b20-15+,21-16+
InChIKeyCFFYXJIBORKPGU-YJKAXRSRSA-N
MW427.26 g/mol
LogP2.40
Rot. Bonds4

About 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid

1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid (PubChem CID 70876400) has the molecular formula C18H15BrN6O2 and a molecular weight of 427.26 g/mol. Its IUPAC name is 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid
PubChem CID70876400
Molecular FormulaC18H15BrN6O2
Molecular Weight427.26 g/mol
Exact Mass426.04
IUPAC Name1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid
SMILES[H]/N=c1\ccc(C(=O)O)nn1/C(Cc1cccc(-c2ncc(Br)cn2)c1)=N/C
InChIInChI=1S/C18H15BrN6O2/c1-21-16(25-15(20)6-5-14(24-25)18(26)27)8-11-3-2-4-12(7-11)17-22-9-13(19)10-23-17/h2-7,9-10,20H,8H2,1H3,(H,26,27)/b20-15+,21-16+
InChIKeyCFFYXJIBORKPGU-YJKAXRSRSA-N
XLogP2.40
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.40
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-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid?
The IUPAC name of 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid (CID 70876400) is 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid is [H]/N=c1\ccc(C(=O)O)nn1/C(Cc1cccc(-c2ncc(Br)cn2)c1)=N/C.
What is the InChIKey of 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid?
The InChIKey is CFFYXJIBORKPGU-YJKAXRSRSA-N. The full InChI is InChI=1S/C18H15BrN6O2/c1-21-16(25-15(20)6-5-14(24-25)18(26)27)8-11-3-2-4-12(7-11)17-22-9-13(19)10-23-17/h2-7,9-10,20H,8H2,1H3,(H,26,27)/b20-15+,21-16+.
What are the key properties of 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid?
1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid has a molecular weight of 427.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-N-methylcarbonimidoyl]-6-iminopyridazine-3-carboxylic acid is sourced from PubChem (CID 70876400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).