N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C13H12N4O4S — CID 2562806

IUPACN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1
InChIInChI=1S/C13H12N4O4S/c1-21-11-4-3-9(17(19)20)7-10(11)16-12(18)8-22-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyZECAFRDASZWFTH-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.12
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2562806) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2562806
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1
InChIInChI=1S/C13H12N4O4S/c1-21-11-4-3-9(17(19)20)7-10(11)16-12(18)8-22-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyZECAFRDASZWFTH-UHFFFAOYSA-N
XLogP2.12
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.12
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-(2-methoxy-5-nitrophenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 3529020
2-((4,6-Diaminopyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 846576
N-(2-methoxyphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 901224
N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2391270
N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
CID 4832224
N-(2-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 2226358
1-(2-Methoxy-4-nitrophenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2921371
N-(4-methoxyphenyl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide
CID 863161
N-(2,5-dimethoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2083396
N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088545
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 2359340
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 3509184

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2562806) is N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ncccn1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is ZECAFRDASZWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-21-11-4-3-9(17(19)20)7-10(11)16-12(18)8-22-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 320.33 g/mol, XLogP of 2.12, 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-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2562806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).