3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide

C22H25N5O6 — CID 55985379

About 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide

3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide (PubChem CID 55985379) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide
• PubChem CID: 55985379
• Molecular Formula: C22H25N5O6
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide
• SMILES: CCCCn1c(N)c(N(Cc2ccco2)C(=O)COc2cccc(C(N)=O)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H25N5O6/c1-2-3-9-26-19(23)18(21(30)25-22(26)31)27(12-16-8-5-10-32-16)17(28)13-33-15-7-4-6-14(11-15)20(24)29/h4-8,10-11H,2-3,9,12-13,23H2,1H3,(H2,24,29)(H,25,30,31)
• InChIKey: PDAHENXDJIFSOD-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 166.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide?

The IUPAC name of 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide (CID 55985379) is 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide.

What is the SMILES notation for 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide?

The canonical SMILES for 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide is CCCCn1c(N)c(N(Cc2ccco2)C(=O)COc2cccc(C(N)=O)c2)c(=O)[nH]c1=O.

What is the InChIKey of 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide?

The InChIKey is PDAHENXDJIFSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-2-3-9-26-19(23)18(21(30)25-22(26)31)27(12-16-8-5-10-32-16)17(28)13-33-15-7-4-6-14(11-15)20(24)29/h4-8,10-11H,2-3,9,12-13,23H2,1H3,(H2,24,29)(H,25,30,31).

What are the key properties of 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide?

3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide has a molecular weight of 455.47 g/mol, XLogP of 1.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 55985379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).