N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide

C19H18BrN5O3 — CID 46914758

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
SMILESCOc1cccc2cc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)oc12
InChIInChI=1S/C19H18BrN5O3/c1-11(2)10-25(18-13(20)9-22-16(8-21)23-18)24-19(26)15-7-12-5-4-6-14(27-3)17(12)28-15/h4-7,9,11H,10H2,1-3H3,(H,24,26)
InChIKeyFUKHXWHRAUKEMU-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.67
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (PubChem CID 46914758) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
PubChem CID46914758
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
SMILESCOc1cccc2cc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)oc12
InChIInChI=1S/C19H18BrN5O3/c1-11(2)10-25(18-13(20)9-22-16(8-21)23-18)24-19(26)15-7-12-5-4-6-14(27-3)17(12)28-15/h4-7,9,11H,10H2,1-3H3,(H,24,26)
InChIKeyFUKHXWHRAUKEMU-UHFFFAOYSA-N
XLogP3.67
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (CID 46914758) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is COc1cccc2cc(C(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)oc12.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is FUKHXWHRAUKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c1-11(2)10-25(18-13(20)9-22-16(8-21)23-18)24-19(26)15-7-12-5-4-6-14(27-3)17(12)28-15/h4-7,9,11H,10H2,1-3H3,(H,24,26).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 444.29 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-7-methoxy-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 46914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).