[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C23H30N4O6 — CID 42885396

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 42885396) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

• Compound Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
• PubChem CID: 42885396
• Molecular Formula: C23H30N4O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
• SMILES: CCCn1c(N)c(C(=O)COC(=O)C(NC(=O)c2ccccc2C)C(C)C)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H30N4O6/c1-6-11-27-19(24)17(21(30)26(5)23(27)32)16(28)12-33-22(31)18(13(2)3)25-20(29)15-10-8-7-9-14(15)4/h7-10,13,18H,6,11-12,24H2,1-5H3,(H,25,29)
• InChIKey: FKWJPXILBPLNAS-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 142.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?

The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 42885396) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?

The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate is CCCn1c(N)c(C(=O)COC(=O)C(NC(=O)c2ccccc2C)C(C)C)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?

The InChIKey is FKWJPXILBPLNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-6-11-27-19(24)17(21(30)26(5)23(27)32)16(28)12-33-22(31)18(13(2)3)25-20(29)15-10-8-7-9-14(15)4/h7-10,13,18H,6,11-12,24H2,1-5H3,(H,25,29).

What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 458.52 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 42885396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).