N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C15H15BrFN3O3S — CID 135629965

About N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135629965) has the molecular formula C15H15BrFN3O3S and a molecular weight of 416.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135629965
• Molecular Formula: C15H15BrFN3O3S
• Molecular Weight: 416.27 g/mol
• Exact Mass: 415.00
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)[nH]c(=O)c1CCO
• InChI: InChI=1S/C15H15BrFN3O3S/c1-8-10(4-5-21)14(23)20-15(18-8)24-7-13(22)19-12-3-2-9(16)6-11(12)17/h2-3,6,21H,4-5,7H2,1H3,(H,19,22)(H,18,20,23)
• InChIKey: JWULUDMSUJOUCK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.27
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135629965) is N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)[nH]c(=O)c1CCO.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is JWULUDMSUJOUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O3S/c1-8-10(4-5-21)14(23)20-15(18-8)24-7-13(22)19-12-3-2-9(16)6-11(12)17/h2-3,6,21H,4-5,7H2,1H3,(H,19,22)(H,18,20,23).

What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 416.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135629965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).