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

C19H13FN4O2S — CID 135401397

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H13FN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyAKKNYUQKTFMDFB-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.18
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 135401397) has the molecular formula C19H13FN4O2S and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID135401397
Molecular FormulaC19H13FN4O2S
Molecular Weight380.40 g/mol
Exact Mass380.07
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H13FN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26)
InChIKeyAKKNYUQKTFMDFB-UHFFFAOYSA-N
XLogP3.18
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.18
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-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 135401397) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccccc2F)[nH]c1=O.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is AKKNYUQKTFMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2S/c20-14-8-4-5-9-15(14)22-16(25)11-27-19-23-17(12-6-2-1-3-7-12)13(10-21)18(26)24-19/h1-9H,11H2,(H,22,25)(H,23,24,26).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 380.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135401397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).