2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione

C30H33N3O8 — CID 20707005

About 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione

2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione (PubChem CID 20707005) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
• PubChem CID: 20707005
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
• SMILES: Cc1cn(C2CC(C)C(OCCOCCN3C(=O)c4ccccc4C3=O)O2)c(=O)n(COCc2ccccc2)c1=O
• InChI: InChI=1S/C30H33N3O8/c1-20-16-25(32-17-21(2)26(34)33(30(32)37)19-39-18-22-8-4-3-5-9-22)41-29(20)40-15-14-38-13-12-31-27(35)23-10-6-7-11-24(23)28(31)36/h3-11,17,20,25,29H,12-16,18-19H2,1-2H3
• InChIKey: OZZRABASOADJES-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 118.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione (CID 20707005) is 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione is Cc1cn(C2CC(C)C(OCCOCCN3C(=O)c4ccccc4C3=O)O2)c(=O)n(COCc2ccccc2)c1=O.

What is the InChIKey of 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione?

The InChIKey is OZZRABASOADJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-20-16-25(32-17-21(2)26(34)33(30(32)37)19-39-18-22-8-4-3-5-9-22)41-29(20)40-15-14-38-13-12-31-27(35)23-10-6-7-11-24(23)28(31)36/h3-11,17,20,25,29H,12-16,18-19H2,1-2H3.

What are the key properties of 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione?

2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione has a molecular weight of 563.61 g/mol, XLogP of 2.70, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 20707005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).