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

C17H13BrN4O3S — CID 1118803

IUPACN-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC(=O)[C@H](c2ccccc2)C(=O)N1)Nc1ccc(Br)cn1
InChIInChI=1S/C17H13BrN4O3S/c18-11-6-7-12(19-8-11)20-13(23)9-26-17-21-15(24)14(16(25)22-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20,23)(H,21,22,24,25)
InChIKeyKWADWEJHLHUOOY-UHFFFAOYSA-N
MW433.29 g/mol
LogP2.31
Rot. Bonds4

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

N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1118803) has the molecular formula C17H13BrN4O3S and a molecular weight of 433.29 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1118803
Molecular FormulaC17H13BrN4O3S
Molecular Weight433.29 g/mol
Exact Mass431.99
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC(=O)[C@H](c2ccccc2)C(=O)N1)Nc1ccc(Br)cn1
InChIInChI=1S/C17H13BrN4O3S/c18-11-6-7-12(19-8-11)20-13(23)9-26-17-21-15(24)14(16(25)22-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20,23)(H,21,22,24,25)
InChIKeyKWADWEJHLHUOOY-UHFFFAOYSA-N
XLogP2.31
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 1118803) is N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSC1=NC(=O)[C@H](c2ccccc2)C(=O)N1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KWADWEJHLHUOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3S/c18-11-6-7-12(19-8-11)20-13(23)9-26-17-21-15(24)14(16(25)22-17)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20,23)(H,21,22,24,25).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 433.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[(5R)-4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1118803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).