N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide

C22H20BrN5O2 — CID 46915226

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H20BrN5O2/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,15H,14H2,1-2H3,(H,27,29)
InChIKeyRHCYMTNVNVYMMR-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.71
Rot. Bonds7

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide (PubChem CID 46915226) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide
PubChem CID46915226
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H20BrN5O2/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,15H,14H2,1-2H3,(H,27,29)
InChIKeyRHCYMTNVNVYMMR-UHFFFAOYSA-N
XLogP4.71
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.71
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)-4-phenoxybenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide (CID 46915226) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide is CC(C)CN(NC(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide?
The InChIKey is RHCYMTNVNVYMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-15(2)14-28(21-19(23)13-25-20(12-24)26-21)27-22(29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,15H,14H2,1-2H3,(H,27,29).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenoxybenzohydrazide has a molecular weight of 466.34 g/mol, XLogP of 4.71, 7 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)-4-phenoxybenzohydrazide is sourced from PubChem (CID 46915226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).