N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C26H29N7O4S — CID 24687349

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 24687349) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 24687349
• Molecular Formula: C26H29N7O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: CCc1ccc(-c2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1
• InChI: InChI=1S/C26H29N7O4S/c1-3-17-9-11-19(12-10-17)23-28-25(31-30-23)38-16-20(34)32(13-14-37-2)21-22(27)33(26(36)29-24(21)35)15-18-7-5-4-6-8-18/h4-12H,3,13-16,27H2,1-2H3,(H,28,30,31)(H,29,35,36)
• InChIKey: SPDQUIFRDJYCPZ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 24687349) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is CCc1ccc(-c2nc(SCC(=O)N(CCOC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n[nH]2)cc1.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is SPDQUIFRDJYCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-3-17-9-11-19(12-10-17)23-28-25(31-30-23)38-16-20(34)32(13-14-37-2)21-22(27)33(26(36)29-24(21)35)15-18-7-5-4-6-8-18/h4-12H,3,13-16,27H2,1-2H3,(H,28,30,31)(H,29,35,36).

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 535.63 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24687349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).