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

C21H18N4O2S — CID 135546813

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H18N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10H,12H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyRKPQYDMHHLLSIZ-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.66
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 135546813) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID135546813
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H18N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10H,12H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyRKPQYDMHHLLSIZ-UHFFFAOYSA-N
XLogP3.66
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.66
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-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide (CID 135546813) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is RKPQYDMHHLLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10H,12H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.66, 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-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 135546813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).