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

C15H15FN4O4S — CID 135498952

IUPACN-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15FN4O4S/c1-2-3-10-7-13(21)19-15(17-10)25-8-14(22)18-11-5-4-9(16)6-12(11)20(23)24/h4-7H,2-3,8H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyGGDXWHFHNDRQKW-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.50
Rot. Bonds7

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

N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135498952) has the molecular formula C15H15FN4O4S and a molecular weight of 366.37 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135498952
Molecular FormulaC15H15FN4O4S
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC NameN-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15FN4O4S/c1-2-3-10-7-13(21)19-15(17-10)25-8-14(22)18-11-5-4-9(16)6-12(11)20(23)24/h4-7H,2-3,8H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyGGDXWHFHNDRQKW-UHFFFAOYSA-N
XLogP2.50
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.50
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 N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135498952) is N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GGDXWHFHNDRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O4S/c1-2-3-10-7-13(21)19-15(17-10)25-8-14(22)18-11-5-4-9(16)6-12(11)20(23)24/h4-7H,2-3,8H2,1H3,(H,18,22)(H,17,19,21).
What are the key properties of N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 366.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).