2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C22H29N7O6 — CID 55499875

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 55499875) has the molecular formula C22H29N7O6 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 55499875
• Molecular Formula: C22H29N7O6
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.22
• IUPAC Name: 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CCCCn1c(N)c(N(C)CC(=O)NN2C(=O)NC(C)(c3cccc(OC)c3)C2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H29N7O6/c1-5-6-10-28-17(23)16(18(31)24-20(28)33)27(3)12-15(30)26-29-19(32)22(2,25-21(29)34)13-8-7-9-14(11-13)35-4/h7-9,11H,5-6,10,12,23H2,1-4H3,(H,25,34)(H,26,30)(H,24,31,33)
• InChIKey: QIBLNUYWWMSFTF-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 171.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 55499875) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is CCCCn1c(N)c(N(C)CC(=O)NN2C(=O)NC(C)(c3cccc(OC)c3)C2=O)c(=O)[nH]c1=O.

What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is QIBLNUYWWMSFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O6/c1-5-6-10-28-17(23)16(18(31)24-20(28)33)27(3)12-15(30)26-29-19(32)22(2,25-21(29)34)13-8-7-9-14(11-13)35-4/h7-9,11H,5-6,10,12,23H2,1-4H3,(H,25,34)(H,26,30)(H,24,31,33).

What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 487.52 g/mol, XLogP of -0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 55499875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).