2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

C13H12N4O4S — CID 135441056

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4S/c1-8-6-11(18)16-13(14-8)22-7-12(19)15-9-4-2-3-5-10(9)17(20)21/h2-6H,7H2,1H3,(H,15,19)(H,14,16,18)
InChIKeyHSAFJZYWVKCHEG-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.72
Rot. Bonds5

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 135441056) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID135441056
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O4S/c1-8-6-11(18)16-13(14-8)22-7-12(19)15-9-4-2-3-5-10(9)17(20)21/h2-6H,7H2,1H3,(H,15,19)(H,14,16,18)
InChIKeyHSAFJZYWVKCHEG-UHFFFAOYSA-N
XLogP1.72
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 135441056) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is HSAFJZYWVKCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-8-6-11(18)16-13(14-8)22-7-12(19)15-9-4-2-3-5-10(9)17(20)21/h2-6H,7H2,1H3,(H,15,19)(H,14,16,18).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 320.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 135441056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).