2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide

C23H29N5O3S — CID 30871118

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 30871118) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 30871118
• Molecular Formula: C23H29N5O3S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: CCCCn1c(N)c(N(CC(=O)NCCc2cccs2)Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H29N5O3S/c1-2-3-13-28-21(24)20(22(30)26-23(28)31)27(15-17-8-5-4-6-9-17)16-19(29)25-12-11-18-10-7-14-32-18/h4-10,14H,2-3,11-13,15-16,24H2,1H3,(H,25,29)(H,26,30,31)
• InChIKey: LLCRITBXJCBVBJ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 113.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide (CID 30871118) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide.

What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide?

The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide is CCCCn1c(N)c(N(CC(=O)NCCc2cccs2)Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is LLCRITBXJCBVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-2-3-13-28-21(24)20(22(30)26-23(28)31)27(15-17-8-5-4-6-9-17)16-19(29)25-12-11-18-10-7-14-32-18/h4-10,14H,2-3,11-13,15-16,24H2,1H3,(H,25,29)(H,26,30,31).

What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide?

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 30871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).