[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C27H27N5O7 — CID 24687906

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 24687906) has the molecular formula C27H27N5O7 and a molecular weight of 533.54 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
• PubChem CID: 24687906
• Molecular Formula: C27H27N5O7
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
• SMILES: CC(C)CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C27H27N5O7/c1-16(2)12-30(22-23(28)31(27(38)29-24(22)35)13-17-8-4-3-5-9-17)20(33)15-39-21(34)14-32-25(36)18-10-6-7-11-19(18)26(32)37/h3-11,16H,12-15,28H2,1-2H3,(H,29,35,38)
• InChIKey: XLONWUBZOBIWIN-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 164.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 24687906) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is CC(C)CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

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

The InChIKey is XLONWUBZOBIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7/c1-16(2)12-30(22-23(28)31(27(38)29-24(22)35)13-17-8-4-3-5-9-17)20(33)15-39-21(34)14-32-25(36)18-10-6-7-11-19(18)26(32)37/h3-11,16H,12-15,28H2,1-2H3,(H,29,35,38).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 533.54 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 24687906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).