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

C19H14FN5O4S2 — CID 177377039

IUPAC2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#Cc1c(-c2ccc(F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C19H14FN5O4S2/c20-12-3-1-11(2-4-12)17-15(9-21)18(27)25-19(24-17)30-10-16(26)23-13-5-7-14(8-6-13)31(22,28)29/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27)
InChIKeyAJMVULHWYFSFPK-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.83
Rot. Bonds6

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

2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 177377039) has the molecular formula C19H14FN5O4S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID177377039
Molecular FormulaC19H14FN5O4S2
Molecular Weight459.48 g/mol
Exact Mass459.05
IUPAC Name2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#Cc1c(-c2ccc(F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C19H14FN5O4S2/c20-12-3-1-11(2-4-12)17-15(9-21)18(27)25-19(24-17)30-10-16(26)23-13-5-7-14(8-6-13)31(22,28)29/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27)
InChIKeyAJMVULHWYFSFPK-UHFFFAOYSA-N
XLogP1.83
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 177377039) is 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is N#Cc1c(-c2ccc(F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O.
What is the InChIKey of 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is AJMVULHWYFSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O4S2/c20-12-3-1-11(2-4-12)17-15(9-21)18(27)25-19(24-17)30-10-16(26)23-13-5-7-14(8-6-13)31(22,28)29/h1-8H,10H2,(H,23,26)(H2,22,28,29)(H,24,25,27).
What are the key properties of 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 459.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 177377039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).