N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide

C19H18BrN5O2 — CID 46914608

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)oc2ccccc12
InChIInChI=1S/C19H18BrN5O2/c1-11(2)10-25(18-14(20)9-22-16(8-21)23-18)24-19(26)17-12(3)13-6-4-5-7-15(13)27-17/h4-7,9,11H,10H2,1-3H3,(H,24,26)
InChIKeyIIVWYVDRMNJSOD-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.97
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (PubChem CID 46914608) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
PubChem CID46914608
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)oc2ccccc12
InChIInChI=1S/C19H18BrN5O2/c1-11(2)10-25(18-14(20)9-22-16(8-21)23-18)24-19(26)17-12(3)13-6-4-5-7-15(13)27-17/h4-7,9,11H,10H2,1-3H3,(H,24,26)
InChIKeyIIVWYVDRMNJSOD-UHFFFAOYSA-N
XLogP3.97
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.97
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)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (CID 46914608) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NN(CC(C)C)c2nc(C#N)ncc2Br)oc2ccccc12.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is IIVWYVDRMNJSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-11(2)10-25(18-14(20)9-22-16(8-21)23-18)24-19(26)17-12(3)13-6-4-5-7-15(13)27-17/h4-7,9,11H,10H2,1-3H3,(H,24,26).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 428.29 g/mol, XLogP of 3.97, 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)-3-methyl-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 46914608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).