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

C14H14N4O3S — CID 2879195

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O3S/c1-9-7-10(2)16-14(15-9)22-8-13(19)17-11-5-3-4-6-12(11)18(20)21/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyNDPUPKIRSGSWIX-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.73
Rot. Bonds5

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 2879195) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID2879195
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O3S/c1-9-7-10(2)16-14(15-9)22-8-13(19)17-11-5-3-4-6-12(11)18(20)21/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyNDPUPKIRSGSWIX-UHFFFAOYSA-N
XLogP2.73
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119440472
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 40663166
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 31465715
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40663485

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 2879195) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is Cc1cc(C)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is NDPUPKIRSGSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-9-7-10(2)16-14(15-9)22-8-13(19)17-11-5-3-4-6-12(11)18(20)21/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 318.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).