2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide

C12H7Br5N4O2S — CID 135460097

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide (PubChem CID 135460097) has the molecular formula C12H7Br5N4O2S and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
• PubChem CID: 135460097
• Molecular Formula: C12H7Br5N4O2S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 665.62
• IUPAC Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
• SMILES: Nc1cc(=O)[nH]c(SCC(=O)Nc2c(Br)c(Br)c(Br)c(Br)c2Br)n1
• InChI: InChI=1S/C12H7Br5N4O2S/c13-6-7(14)9(16)11(10(17)8(6)15)20-5(23)2-24-12-19-3(18)1-4(22)21-12/h1H,2H2,(H,20,23)(H3,18,19,21,22)
• InChIKey: WYJJIRDADWXNMH-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide?

The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide (CID 135460097) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide.

What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide?

The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2c(Br)c(Br)c(Br)c(Br)c2Br)n1.

What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide?

The InChIKey is WYJJIRDADWXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br5N4O2S/c13-6-7(14)9(16)11(10(17)8(6)15)20-5(23)2-24-12-19-3(18)1-4(22)21-12/h1H,2H2,(H,20,23)(H3,18,19,21,22).

What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide?

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide has a molecular weight of 670.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide is sourced from PubChem (CID 135460097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).