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

C22H20N4O2S — CID 135546815

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H20N4O2S/c1-13-9-10-18(14(2)11-13)24-20(27)15(3)29-22-25-19(16-7-5-4-6-8-16)17(12-23)21(28)26-22/h4-11,15H,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyOMZNYQYYUHKPGL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.04
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 135546815) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID135546815
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H20N4O2S/c1-13-9-10-18(14(2)11-13)24-20(27)15(3)29-22-25-19(16-7-5-4-6-8-16)17(12-23)21(28)26-22/h4-11,15H,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyOMZNYQYYUHKPGL-UHFFFAOYSA-N
XLogP4.04
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.04
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-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide (CID 135546815) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is OMZNYQYYUHKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-9-10-18(14(2)11-13)24-20(27)15(3)29-22-25-19(16-7-5-4-6-8-16)17(12-23)21(28)26-22/h4-11,15H,1-3H3,(H,24,27)(H,25,26,28).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 404.50 g/mol, XLogP of 4.04, 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-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 135546815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).