N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

C28H41N5O6 — CID 24982229

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24982229) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 24982229
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H41N5O6/c1-6-7-12-33-25(29)24(26(35)30-28(33)37)32(14-10-18(2)3)27(36)20-16-23(34)31(17-20)13-11-19-8-9-21(38-4)22(15-19)39-5/h8-9,15,18,20H,6-7,10-14,16-17,29H2,1-5H3,(H,30,35,37)
• InChIKey: HJSRPDTVFDLQRA-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 139.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide (CID 24982229) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O.

What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HJSRPDTVFDLQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-6-7-12-33-25(29)24(26(35)30-28(33)37)32(14-10-18(2)3)27(36)20-16-23(34)31(17-20)13-11-19-8-9-21(38-4)22(15-19)39-5/h8-9,15,18,20H,6-7,10-14,16-17,29H2,1-5H3,(H,30,35,37).

What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide?

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 2.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24982229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).