N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide

C32H29N7O2 — CID 143419543

About N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419543) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
• PubChem CID: 143419543
• Molecular Formula: C32H29N7O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.24
• IUPAC Name: N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
• SMILES: CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O
• InChI: InChI=1S/C32H29N7O2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41)
• InChIKey: AAGZQJPXRSFYKB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?

The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (CID 143419543) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.

What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?

The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)cc1)c1nc(C#N)ncc1O.

What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?

The InChIKey is AAGZQJPXRSFYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-22(2)19-39(31-27(40)18-34-28(17-33)36-31)37-32(41)26-15-13-23(14-16-26)20-38-21-35-29(24-9-5-3-6-10-24)30(38)25-11-7-4-8-12-25/h3-16,18,21-22,40H,19-20H2,1-2H3,(H,37,41).

What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 543.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).