N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide

C17H16BrCl2N5O — CID 46913917

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1c(Cl)cccc1Cl)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H16BrCl2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26)
InChIKeyUFJMIVFAMZTKEO-UHFFFAOYSA-N
MW457.16 g/mol
LogP4.15
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide (PubChem CID 46913917) has the molecular formula C17H16BrCl2N5O and a molecular weight of 457.16 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide
PubChem CID46913917
Molecular FormulaC17H16BrCl2N5O
Molecular Weight457.16 g/mol
Exact Mass454.99
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1c(Cl)cccc1Cl)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H16BrCl2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26)
InChIKeyUFJMIVFAMZTKEO-UHFFFAOYSA-N
XLogP4.15
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.16
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide (CID 46913917) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide is CC(C)CN(NC(=O)Cc1c(Cl)cccc1Cl)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The InChIKey is UFJMIVFAMZTKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide has a molecular weight of 457.16 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-dichlorophenyl)-N'-(2-methylpropyl)acetohydrazide is sourced from PubChem (CID 46913917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).