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

C16H18N4O4S — CID 2088545

IUPACN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H18N4O4S/c1-9-10(2)17-16(18-11(9)3)25-8-15(21)19-13-7-12(20(22)23)5-6-14(13)24-4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyXAFBBOUUXNUNTR-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.05
Rot. Bonds6

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

N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2088545) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2088545
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(C)n1
InChIInChI=1S/C16H18N4O4S/c1-9-10(2)17-16(18-11(9)3)25-8-15(21)19-13-7-12(20(22)23)5-6-14(13)24-4/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyXAFBBOUUXNUNTR-UHFFFAOYSA-N
XLogP3.05
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.05
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-((4,6-Dimethylpyrimidin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 769987
2-((4,6-Diaminopyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 846576
N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2391270
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2562806
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 975884
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2951143
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 2359340
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2927686
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 4676183
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 45708477
N-[3-[(4-acetamidophenoxy)methyl]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433613

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 2088545) is N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C)c(C)c(C)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is XAFBBOUUXNUNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-9-10(2)17-16(18-11(9)3)25-8-15(21)19-13-7-12(20(22)23)5-6-14(13)24-4/h5-7H,8H2,1-4H3,(H,19,21).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 362.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2088545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).