[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H24N4O7 — CID 4549595

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 4549595) has the molecular formula C22H24N4O7 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• PubChem CID: 4549595
• Molecular Formula: C22H24N4O7
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.16
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• SMILES: CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C22H24N4O7/c1-11(2)9-14(26-18(28)12-7-5-6-8-13(12)19(26)29)21(31)33-10-15(27)16-17(23)24(3)22(32)25(4)20(16)30/h5-8,11,14H,9-10,23H2,1-4H3
• InChIKey: FHTOTCKTCINROJ-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 4549595) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The InChIKey is FHTOTCKTCINROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7/c1-11(2)9-14(26-18(28)12-7-5-6-8-13(12)19(26)29)21(31)33-10-15(27)16-17(23)24(3)22(32)25(4)20(16)30/h5-8,11,14H,9-10,23H2,1-4H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 456.46 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 4549595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).