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

C16H15N5O3S — CID 24652117

IUPAC2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N5O3S/c1-10-14(8-17)16(19-11(2)18-10)25-9-15(22)20(3)12-4-6-13(7-5-12)21(23)24/h4-7H,9H2,1-3H3
InChIKeyQPZFXVJDFFKHMC-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.63
Rot. Bonds5

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

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 24652117) 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-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
PubChem CID24652117
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N5O3S/c1-10-14(8-17)16(19-11(2)18-10)25-9-15(22)20(3)12-4-6-13(7-5-12)21(23)24/h4-7H,9H2,1-3H3
InChIKeyQPZFXVJDFFKHMC-UHFFFAOYSA-N
XLogP2.63
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
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

N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 51112968
2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46683652
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 36897014
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 24631039
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24602409
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 36732398
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 49313061
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 24631051
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 41432804

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide (CID 24652117) is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide is Cc1nc(C)c(C#N)c(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide?
The InChIKey is QPZFXVJDFFKHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-10-14(8-17)16(19-11(2)18-10)25-9-15(22)20(3)12-4-6-13(7-5-12)21(23)24/h4-7H,9H2,1-3H3.
What are the key properties of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide?
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 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-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 24652117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).