N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

C28H33N5O5 — CID 16551179

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (PubChem CID 16551179) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
• PubChem CID: 16551179
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
• SMILES: CCCCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H33N5O5/c1-4-5-14-31(23-24(29)33(16-17(2)3)28(38)30-25(23)35)21(34)13-8-15-32-26(36)19-11-6-9-18-10-7-12-20(22(18)19)27(32)37/h6-7,9-12,17H,4-5,8,13-16,29H2,1-3H3,(H,30,35,38)
• InChIKey: LZLSMRAIXIVWHM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 138.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?

The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide (CID 16551179) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide.

What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?

The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is CCCCN(C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?

The InChIKey is LZLSMRAIXIVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-4-5-14-31(23-24(29)33(16-17(2)3)28(38)30-25(23)35)21(34)13-8-15-32-26(36)19-11-6-9-18-10-7-12-20(22(18)19)27(32)37/h6-7,9-12,17H,4-5,8,13-16,29H2,1-3H3,(H,30,35,38).

What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide?

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide has a molecular weight of 519.60 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide is sourced from PubChem (CID 16551179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).