3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one

C₂₄H₂₆N₈O₂ — CID 121357781

About 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one

3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one (PubChem CID 121357781) has the molecular formula C₂₄H₂₆N₈O₂ and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
• PubChem CID: 121357781
• Molecular Formula: C₂₄H₂₆N₈O₂
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.22
• IUPAC Name: 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN4CCOC4=O)n3)c2)cn1
• InChI: InChI=1S/C24H26N8O2/c1-30-15-19(12-27-30)17-5-3-6-18(11-17)22-26-14-21(20-13-28-31(2)16-20)23(29-22)25-7-4-8-32-9-10-34-24(32)33/h3,5-6,11-16H,4,7-10H2,1-2H3,(H,25,26,29)
• InChIKey: LRXNHBHLNKIDMX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one (CID 121357781) is 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCCN4CCOC4=O)n3)c2)cn1.

What is the InChIKey of 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?

The InChIKey is LRXNHBHLNKIDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-30-15-19(12-27-30)17-5-3-6-18(11-17)22-26-14-21(20-13-28-31(2)16-20)23(29-22)25-7-4-8-32-9-10-34-24(32)33/h3,5-6,11-16H,4,7-10H2,1-2H3,(H,25,26,29).

What are the key properties of 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one?

3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one has a molecular weight of 458.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 121357781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121357781 — identifiers, structure, computed properties (public domain)

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