N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide

C18H16BrN5O2 — CID 46914759

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2occc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C18H16BrN5O2/c1-11(2)10-24(17-14(19)9-21-16(8-20)22-17)23-18(25)13-3-4-15-12(7-13)5-6-26-15/h3-7,9,11H,10H2,1-2H3,(H,23,25)
InChIKeyYJQCMUFRRGECCZ-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.66
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide (PubChem CID 46914759) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide
PubChem CID46914759
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2occc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C18H16BrN5O2/c1-11(2)10-24(17-14(19)9-21-16(8-20)22-17)23-18(25)13-3-4-15-12(7-13)5-6-26-15/h3-7,9,11H,10H2,1-2H3,(H,23,25)
InChIKeyYJQCMUFRRGECCZ-UHFFFAOYSA-N
XLogP3.66
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide (CID 46914759) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide is CC(C)CN(NC(=O)c1ccc2occc2c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide?
The InChIKey is YJQCMUFRRGECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11(2)10-24(17-14(19)9-21-16(8-20)22-17)23-18(25)13-3-4-15-12(7-13)5-6-26-15/h3-7,9,11H,10H2,1-2H3,(H,23,25).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide has a molecular weight of 414.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-1-benzofuran-5-carbohydrazide is sourced from PubChem (CID 46914759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).