N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C25H31N6O3+ — CID 2089000

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 2089000) has the molecular formula C25H31N6O3+ and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
• PubChem CID: 2089000
• Molecular Formula: C25H31N6O3+
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.25
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
• SMILES: CCN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H30N6O3/c1-2-30(21(32)18-28-13-15-29(16-14-28)20-11-7-4-8-12-20)22-23(26)31(25(34)27-24(22)33)17-19-9-5-3-6-10-19/h3-12H,2,13-18,26H2,1H3,(H,27,33,34)/p+1
• InChIKey: NMVOOCSHHSAURW-UHFFFAOYSA-O
• XLogP: -0.07
• TPSA: 108.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 2089000) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

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

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is CCN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

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

The InChIKey is NMVOOCSHHSAURW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N6O3/c1-2-30(21(32)18-28-13-15-29(16-14-28)20-11-7-4-8-12-20)22-23(26)31(25(34)27-24(22)33)17-19-9-5-3-6-10-19/h3-12H,2,13-18,26H2,1H3,(H,27,33,34)/p+1.

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 463.56 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2089000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).