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

C21H20N6O4S2 — CID 177377035

IUPAC2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H20N6O4S2/c1-27(2)15-7-3-13(4-8-15)19-17(11-22)20(29)26-21(25-19)32-12-18(28)24-14-5-9-16(10-6-14)33(23,30)31/h3-10H,12H2,1-2H3,(H,24,28)(H2,23,30,31)(H,25,26,29)
InChIKeyAKFCFEYAQGAVDH-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.75
Rot. Bonds7

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

2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 177377035) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID177377035
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H20N6O4S2/c1-27(2)15-7-3-13(4-8-15)19-17(11-22)20(29)26-21(25-19)32-12-18(28)24-14-5-9-16(10-6-14)33(23,30)31/h3-10H,12H2,1-2H3,(H,24,28)(H2,23,30,31)(H,25,26,29)
InChIKeyAKFCFEYAQGAVDH-UHFFFAOYSA-N
XLogP1.75
TPSA162.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 177377035) is 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is CN(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is AKFCFEYAQGAVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-27(2)15-7-3-13(4-8-15)19-17(11-22)20(29)26-21(25-19)32-12-18(28)24-14-5-9-16(10-6-14)33(23,30)31/h3-10H,12H2,1-2H3,(H,24,28)(H2,23,30,31)(H,25,26,29).
What are the key properties of 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 484.56 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 177377035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).