2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide

C16H15N5O3S — CID 24631039

IUPAC2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C16H15N5O3S/c1-9-13(5-4-6-14(9)21(23)24)20-15(22)8-25-16-12(7-17)10(2)18-11(3)19-16/h4-6H,8H2,1-3H3,(H,20,22)
InChIKeyAAAYZRCLEQPLNZ-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.91
Rot. Bonds5

About 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 24631039) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID24631039
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C16H15N5O3S/c1-9-13(5-4-6-14(9)21(23)24)20-15(22)8-25-16-12(7-17)10(2)18-11(3)19-16/h4-6H,8H2,1-3H3,(H,20,22)
InChIKeyAAAYZRCLEQPLNZ-UHFFFAOYSA-N
XLogP2.91
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 24631051
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7491646
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
CID 24652112
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 24631030

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide (CID 24631039) is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide is Cc1nc(C)c(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is AAAYZRCLEQPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-13(5-4-6-14(9)21(23)24)20-15(22)8-25-16-12(7-17)10(2)18-11(3)19-16/h4-6H,8H2,1-3H3,(H,20,22).
What are the key properties of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 24631039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).