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

C25H29N5O5S — CID 24981776

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

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24981776) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• PubChem CID: 24981776
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• SMILES: CCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H29N5O5S/c1-3-13-29(21(32)16-36-15-20(31)27-18-9-11-19(35-2)12-10-18)22-23(26)30(25(34)28-24(22)33)14-17-7-5-4-6-8-17/h4-12H,3,13-16,26H2,1-2H3,(H,27,31)(H,28,33,34)
• InChIKey: UQQVFXRKZUWNHY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.29
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)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24981776) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCCN(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)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The InChIKey is UQQVFXRKZUWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-3-13-29(21(32)16-36-15-20(31)27-18-9-11-19(35-2)12-10-18)22-23(26)30(25(34)28-24(22)33)14-17-7-5-4-6-8-17/h4-12H,3,13-16,26H2,1-2H3,(H,27,31)(H,28,33,34).

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

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 511.60 g/mol, XLogP of 2.29, 11 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)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24981776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).