N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide

C28H41ClN6O2 — CID 70318321

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide (PubChem CID 70318321) has the molecular formula C28H41ClN6O2 and a molecular weight of 529.13 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide
• PubChem CID: 70318321
• Molecular Formula: C28H41ClN6O2
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.30
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide
• SMILES: CCCN(CCC)CCOc1ccc(C(C)(C)C(=O)NN(CC(C)(C)C)c2nc(C#N)ncc2Cl)cc1
• InChI: InChI=1S/C28H41ClN6O2/c1-8-14-34(15-9-2)16-17-37-22-12-10-21(11-13-22)28(6,7)26(36)33-35(20-27(3,4)5)25-23(29)19-31-24(18-30)32-25/h10-13,19H,8-9,14-17,20H2,1-7H3,(H,33,36)
• InChIKey: NPQOYTWBGYAHGW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide (CID 70318321) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide is CCCN(CCC)CCOc1ccc(C(C)(C)C(=O)NN(CC(C)(C)C)c2nc(C#N)ncc2Cl)cc1.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide?

The InChIKey is NPQOYTWBGYAHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN6O2/c1-8-14-34(15-9-2)16-17-37-22-12-10-21(11-13-22)28(6,7)26(36)33-35(20-27(3,4)5)25-23(29)19-31-24(18-30)32-25/h10-13,19H,8-9,14-17,20H2,1-7H3,(H,33,36).

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide has a molecular weight of 529.13 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-2-[4-[2-(dipropylamino)ethoxy]phenyl]-2-methylpropanehydrazide is sourced from PubChem (CID 70318321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).