2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C20H15FN4O2S — CID 135552511

IUPAC2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H15FN4O2S/c1-12-2-4-13(5-3-12)18-16(10-22)19(27)25-20(24-18)28-11-17(26)23-15-8-6-14(21)7-9-15/h2-9H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXYCVGHBUSVWZIJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.49
Rot. Bonds5

About 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 135552511) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID135552511
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H15FN4O2S/c1-12-2-4-13(5-3-12)18-16(10-22)19(27)25-20(24-18)28-11-17(26)23-15-8-6-14(21)7-9-15/h2-9H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXYCVGHBUSVWZIJ-UHFFFAOYSA-N
XLogP3.49
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 135552511) is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XYCVGHBUSVWZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-12-2-4-13(5-3-12)18-16(10-22)19(27)25-20(24-18)28-11-17(26)23-15-8-6-14(21)7-9-15/h2-9H,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135552511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).