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

C17H14N4O3S — CID 4011702

IUPAC2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccn1
InChIInChI=1S/C17H14N4O3S/c22-13(19-12-8-4-5-9-18-12)10-25-17-20-15(23)14(16(24)21-17)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,22)(H,20,21,23,24)
InChIKeyQMRAOEFKQNUIGC-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.55
Rot. Bonds4

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

2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 4011702) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID4011702
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESO=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccn1
InChIInChI=1S/C17H14N4O3S/c22-13(19-12-8-4-5-9-18-12)10-25-17-20-15(23)14(16(24)21-17)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,22)(H,20,21,23,24)
InChIKeyQMRAOEFKQNUIGC-UHFFFAOYSA-N
XLogP1.55
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
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 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 4011702) is 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide is O=C(CSC1=NC(=O)C(c2ccccc2)C(=O)N1)Nc1ccccn1.
What is the InChIKey of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is QMRAOEFKQNUIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-13(19-12-8-4-5-9-18-12)10-25-17-20-15(23)14(16(24)21-17)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19,22)(H,20,21,23,24).
What are the key properties of 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide?
2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 354.39 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 2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 4011702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).