N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C28H33N5O4 — CID 25163328

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 25163328) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 25163328
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(CN2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)cc1
• InChI: InChI=1S/C28H33N5O4/c1-18(2)14-32(24-25(29)33(28(37)30-26(24)35)16-20-7-5-4-6-8-20)27(36)22-13-23(34)31(17-22)15-21-11-9-19(3)10-12-21/h4-12,18,22H,13-17,29H2,1-3H3,(H,30,35,37)
• InChIKey: ATUFORLPNGAAHV-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 121.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 25163328) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)cc1.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is ATUFORLPNGAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(2)14-32(24-25(29)33(28(37)30-26(24)35)16-20-7-5-4-6-8-20)27(36)22-13-23(34)31(17-22)15-21-11-9-19(3)10-12-21/h4-12,18,22H,13-17,29H2,1-3H3,(H,30,35,37).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 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)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).