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

C17H18N4O2S — CID 135552441

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O2S/c1-11(2)9-19-14(22)10-24-17-20-15(12-6-4-3-5-7-12)13(8-18)16(23)21-17/h3-7,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyDIWHUELCHNWSFS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.17
Rot. Bonds6

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 135552441) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID135552441
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O2S/c1-11(2)9-19-14(22)10-24-17-20-15(12-6-4-3-5-7-12)13(8-18)16(23)21-17/h3-7,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyDIWHUELCHNWSFS-UHFFFAOYSA-N
XLogP2.17
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.17
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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Launch Full Analysis

Related Compounds

propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-propylacetamide
CID 135877342
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 155811035
N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135441555
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135469379
N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 177377043

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 135552441) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is DIWHUELCHNWSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11(2)9-19-14(22)10-24-17-20-15(12-6-4-3-5-7-12)13(8-18)16(23)21-17/h3-7,11H,9-10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.17, 6 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-methylpropyl)acetamide is sourced from PubChem (CID 135552441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).