2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

C18H15BrN4O3S — CID 2893642

IUPAC2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H15BrN4O3S/c19-12-6-7-14(20-9-12)21-15(24)10-27-18-22-16(25)13(17(26)23-18)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,20,21,24)(H,22,23,25,26)
InChIKeyJALNMNSFAGZJIR-UHFFFAOYSA-N
MW447.31 g/mol
LogP2.39
Rot. Bonds5

About 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 2893642) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID2893642
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H15BrN4O3S/c19-12-6-7-14(20-9-12)21-15(24)10-27-18-22-16(25)13(17(26)23-18)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,20,21,24)(H,22,23,25,26)
InChIKeyJALNMNSFAGZJIR-UHFFFAOYSA-N
XLogP2.39
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (CID 2893642) is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is JALNMNSFAGZJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c19-12-6-7-14(20-9-12)21-15(24)10-27-18-22-16(25)13(17(26)23-18)8-11-4-2-1-3-5-11/h1-7,9,13H,8,10H2,(H,20,21,24)(H,22,23,25,26).
What are the key properties of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 447.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 2893642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).