2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide

C18H16N4O3S — CID 3338350

IUPAC2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccccn1
InChIInChI=1S/C18H16N4O3S/c23-15(20-14-8-4-5-9-19-14)11-26-18-21-16(24)13(17(25)22-18)10-12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20,23)(H,21,22,24,25)
InChIKeyOUCLTTFLTHZOSI-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.62
Rot. Bonds5

About 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide

2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 3338350) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID3338350
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccccn1
InChIInChI=1S/C18H16N4O3S/c23-15(20-14-8-4-5-9-19-14)11-26-18-21-16(24)13(17(25)22-18)10-12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20,23)(H,21,22,24,25)
InChIKeyOUCLTTFLTHZOSI-UHFFFAOYSA-N
XLogP1.62
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.62
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 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 3338350) is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide is O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ccccn1.
What is the InChIKey of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is OUCLTTFLTHZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-15(20-14-8-4-5-9-19-14)11-26-18-21-16(24)13(17(25)22-18)10-12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20,23)(H,21,22,24,25).
What are the key properties of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 368.42 g/mol, XLogP of 1.62, 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-pyridin-2-ylacetamide is sourced from PubChem (CID 3338350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).