N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C24H30ClN7O4S — CID 16541046

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 16541046) has the molecular formula C24H30ClN7O4S and a molecular weight of 548.07 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 16541046
• Molecular Formula: C24H30ClN7O4S
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H30ClN7O4S/c1-4-6-12-31-20(26)19(22(34)27-23(31)35)30(13-14-36-3)18(33)15-37-24-29-28-21(32(24)11-5-2)16-7-9-17(25)10-8-16/h5,7-10H,2,4,6,11-15,26H2,1,3H3,(H,27,34,35)
• InChIKey: LIYVZPLQPQXPGQ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 141.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 16541046) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is C=CCn1c(SCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is LIYVZPLQPQXPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O4S/c1-4-6-12-31-20(26)19(22(34)27-23(31)35)30(13-14-36-3)18(33)15-37-24-29-28-21(32(24)11-5-2)16-7-9-17(25)10-8-16/h5,7-10H,2,4,6,11-15,26H2,1,3H3,(H,27,34,35).

What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 548.07 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 16541046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).