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

C13H13BrN4O3S — CID 3129219

IUPACN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(Br)cn2)NC1=O
InChIInChI=1S/C13H13BrN4O3S/c1-2-8-11(20)17-13(18-12(8)21)22-6-10(19)16-9-4-3-7(14)5-15-9/h3-5,8H,2,6H2,1H3,(H,15,16,19)(H,17,18,20,21)
InChIKeyLUIBQRFTGWDTKS-UHFFFAOYSA-N
MW385.24 g/mol
LogP1.55
Rot. Bonds4

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

N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3129219) has the molecular formula C13H13BrN4O3S and a molecular weight of 385.24 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3129219
Molecular FormulaC13H13BrN4O3S
Molecular Weight385.24 g/mol
Exact Mass383.99
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCC1C(=O)N=C(SCC(=O)Nc2ccc(Br)cn2)NC1=O
InChIInChI=1S/C13H13BrN4O3S/c1-2-8-11(20)17-13(18-12(8)21)22-6-10(19)16-9-4-3-7(14)5-15-9/h3-5,8H,2,6H2,1H3,(H,15,16,19)(H,17,18,20,21)
InChIKeyLUIBQRFTGWDTKS-UHFFFAOYSA-N
XLogP1.55
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 51.55
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-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 3129219) is N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCC1C(=O)N=C(SCC(=O)Nc2ccc(Br)cn2)NC1=O.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LUIBQRFTGWDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3S/c1-2-8-11(20)17-13(18-12(8)21)22-6-10(19)16-9-4-3-7(14)5-15-9/h3-5,8H,2,6H2,1H3,(H,15,16,19)(H,17,18,20,21).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 385.24 g/mol, XLogP of 1.55, 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-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).