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

C15H16N4O4S — CID 135461566

IUPACN-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O4S/c1-2-5-10-8-13(20)18-15(16-10)24-9-14(21)17-11-6-3-4-7-12(11)19(22)23/h3-4,6-8H,2,5,9H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyZCZDWDNBTFPISA-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.36
Rot. Bonds7

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

N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135461566) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135461566
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC NameN-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16N4O4S/c1-2-5-10-8-13(20)18-15(16-10)24-9-14(21)17-11-6-3-4-7-12(11)19(22)23/h3-4,6-8H,2,5,9H2,1H3,(H,17,21)(H,16,18,20)
InChIKeyZCZDWDNBTFPISA-UHFFFAOYSA-N
XLogP2.36
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.36
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135461566) is N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZCZDWDNBTFPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-2-5-10-8-13(20)18-15(16-10)24-9-14(21)17-11-6-3-4-7-12(11)19(22)23/h3-4,6-8H,2,5,9H2,1H3,(H,17,21)(H,16,18,20).
What are the key properties of N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 348.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135461566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).