4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide

C23H22ClN5O — CID 53318083

IUPAC4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(Cc2ccccc2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C23H22ClN5O/c1-16(2)15-29(22-20(24)14-26-21(13-25)27-22)28-23(30)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17/h3-11,14,16H,12,15H2,1-2H3,(H,28,30)
InChIKeyHYUNQJGZYLVVPB-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.40
Rot. Bonds7

About 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide

4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide (PubChem CID 53318083) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

Compound Name4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide
PubChem CID53318083
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(Cc2ccccc2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C23H22ClN5O/c1-16(2)15-29(22-20(24)14-26-21(13-25)27-22)28-23(30)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17/h3-11,14,16H,12,15H2,1-2H3,(H,28,30)
InChIKeyHYUNQJGZYLVVPB-UHFFFAOYSA-N
XLogP4.40
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.40
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 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide (CID 53318083) is 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(Cc2ccccc2)cc1)c1nc(C#N)ncc1Cl.
What is the InChIKey of 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is HYUNQJGZYLVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-16(2)15-29(22-20(24)14-26-21(13-25)27-22)28-23(30)19-10-8-18(9-11-19)12-17-6-4-3-5-7-17/h3-11,14,16H,12,15H2,1-2H3,(H,28,30).
What are the key properties of 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide?
4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 419.92 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 53318083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).