3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine

C24H28F4N6O3 — CID 165392748

About 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine

3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine (PubChem CID 165392748) has the molecular formula C24H28F4N6O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• PubChem CID: 165392748
• Molecular Formula: C24H28F4N6O3
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.22
• IUPAC Name: 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• SMILES: CC(F)(COCCC=O)c1cccc2c(=O)[nH]ncc12.CN1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C14H15FN2O3.C10H13F3N4/c1-14(15,9-20-7-3-6-18)12-5-2-4-10-11(12)8-16-17-13(10)19;1-16-2-4-17(5-3-16)9-14-6-8(7-15-9)10(11,12)13/h2,4-6,8H,3,7,9H2,1H3,(H,17,19);6-7H,2-5H2,1H3
• InChIKey: YWQGZYHYZSHTFH-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine?

The IUPAC name of 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine (CID 165392748) is 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine?

The canonical SMILES for 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine is CC(F)(COCCC=O)c1cccc2c(=O)[nH]ncc12.CN1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine?

The InChIKey is YWQGZYHYZSHTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3.C10H13F3N4/c1-14(15,9-20-7-3-6-18)12-5-2-4-10-11(12)8-16-17-13(10)19;1-16-2-4-17(5-3-16)9-14-6-8(7-15-9)10(11,12)13/h2,4-6,8H,3,7,9H2,1H3,(H,17,19);6-7H,2-5H2,1H3.

What are the key properties of 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine?

3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine has a molecular weight of 524.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 165392748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).