[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C23H27N5O6 — CID 16529866

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 16529866) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
• PubChem CID: 16529866
• Molecular Formula: C23H27N5O6
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.20
• IUPAC Name: [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
• SMILES: CCCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H27N5O6/c1-3-5-11-27(19-20(24)28(10-4-2)23(33)26-21(19)31)18(30)13-34-22(32)15-12-17(29)25-16-9-7-6-8-14(15)16/h6-9,12H,3-5,10-11,13,24H2,1-2H3,(H,25,29)(H,26,31,33)
• InChIKey: XHFWHRNGTUSXFW-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 160.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?

The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 16529866) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?

The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is CCCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?

The InChIKey is XHFWHRNGTUSXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-3-5-11-27(19-20(24)28(10-4-2)23(33)26-21(19)31)18(30)13-34-22(32)15-12-17(29)25-16-9-7-6-8-14(15)16/h6-9,12H,3-5,10-11,13,24H2,1-2H3,(H,25,29)(H,26,31,33).

What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 16529866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).