[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate

C28H37N5O5 — CID 24978998

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate (PubChem CID 24978998) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate
• PubChem CID: 24978998
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate
• SMILES: CCCCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H37N5O5/c1-5-7-11-15-32(25-26(29)33(14-8-6-2)28(37)31-27(25)36)23(34)17-38-24(35)16-21-18(3)20-12-9-10-13-22(20)30-19(21)4/h9-10,12-13H,5-8,11,14-17,29H2,1-4H3,(H,31,36,37)
• InChIKey: NBDFEQPWFAZEDD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 140.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate (CID 24978998) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate.

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

The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate is CCCCCN(C(=O)COC(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CCCC)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate?

The InChIKey is NBDFEQPWFAZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-5-7-11-15-32(25-26(29)33(14-8-6-2)28(37)31-27(25)36)23(34)17-38-24(35)16-21-18(3)20-12-9-10-13-22(20)30-19(21)4/h9-10,12-13H,5-8,11,14-17,29H2,1-4H3,(H,31,36,37).

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate has a molecular weight of 523.63 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 2-(2,4-dimethylquinolin-3-yl)acetate is sourced from PubChem (CID 24978998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).