N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C17H20N4O4S — CID 3616017

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-9-6-14(21(23)24)15(25-5)7-13(9)20-16(22)8-26-17-18-11(3)10(2)12(4)19-17/h6-7H,8H2,1-5H3,(H,20,22)
InChIKeyHVASZOOPXOTOIQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.36
Rot. Bonds6

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3616017) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3616017
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-9-6-14(21(23)24)15(25-5)7-13(9)20-16(22)8-26-17-18-11(3)10(2)12(4)19-17/h6-7H,8H2,1-5H3,(H,20,22)
InChIKeyHVASZOOPXOTOIQ-UHFFFAOYSA-N
XLogP3.36
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.36
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

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088056
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558414
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5176023
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 5024601
N-(2,5-dimethoxyphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17434098
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 3944629
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 3628825
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4665062
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 3616017) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is HVASZOOPXOTOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-9-6-14(21(23)24)15(25-5)7-13(9)20-16(22)8-26-17-18-11(3)10(2)12(4)19-17/h6-7H,8H2,1-5H3,(H,20,22).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 376.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3616017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).