2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C26H31N5O5S — CID 24983128

About 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24983128) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• PubChem CID: 24983128
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• SMILES: CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H31N5O5S/c1-3-4-14-30(22(33)17-37-16-21(32)28-19-10-12-20(36-2)13-11-19)23-24(27)31(26(35)29-25(23)34)15-18-8-6-5-7-9-18/h5-13H,3-4,14-17,27H2,1-2H3,(H,28,32)(H,29,34,35)
• InChIKey: XWBMVVHQYQOCCW-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24983128) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The InChIKey is XWBMVVHQYQOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-3-4-14-30(22(33)17-37-16-21(32)28-19-10-12-20(36-2)13-11-19)23-24(27)31(26(35)29-25(23)34)15-18-8-6-5-7-9-18/h5-13H,3-4,14-17,27H2,1-2H3,(H,28,32)(H,29,34,35).

What are the key properties of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 525.63 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24983128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).