N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C29H29N5O5 — CID 16550851

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 16550851) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 16550851
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: Nc1c(N(CCC2=CCCCC2)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C29H29N5O5/c30-25-24(26(36)31-29(39)33(25)17-20-11-5-2-6-12-20)32(16-15-19-9-3-1-4-10-19)23(35)18-34-27(37)21-13-7-8-14-22(21)28(34)38/h2,5-9,11-14H,1,3-4,10,15-18,30H2,(H,31,36,39)
• InChIKey: IZOUYZUOCINRJN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 16550851) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is Nc1c(N(CCC2=CCCCC2)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c(=O)n1Cc1ccccc1.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is IZOUYZUOCINRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c30-25-24(26(36)31-29(39)33(25)17-20-11-5-2-6-12-20)32(16-15-19-9-3-1-4-10-19)23(35)18-34-27(37)21-13-7-8-14-22(21)28(34)38/h2,5-9,11-14H,1,3-4,10,15-18,30H2,(H,31,36,39).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 527.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 16550851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).