N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C21H33N7O3+2 — CID 8615526

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8615526) has the molecular formula C21H33N7O3+2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
• PubChem CID: 8615526
• Molecular Formula: C21H33N7O3+2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.26
• IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
• SMILES: CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H31N7O3/c1-3-5-10-28-19(22)18(20(30)24-21(28)31)27(4-2)17(29)15-25-11-13-26(14-12-25)16-8-6-7-9-23-16/h6-9H,3-5,10-15,22H2,1-2H3,(H,24,30,31)/p+2
• InChIKey: IVFNTONUKDYWFT-UHFFFAOYSA-P
• XLogP: -1.51
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8615526) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?

The InChIKey is IVFNTONUKDYWFT-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H31N7O3/c1-3-5-10-28-19(22)18(20(30)24-21(28)31)27(4-2)17(29)15-25-11-13-26(14-12-25)16-8-6-7-9-23-16/h6-9H,3-5,10-15,22H2,1-2H3,(H,24,30,31)/p+2.

What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 431.54 g/mol, XLogP of -1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8615526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).