1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione

C17H21N3O6S — CID 58218222

IUPAC1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6S/c1-17(2,9-5-10-19-11-8-15(21)18-16(19)22)12-27(25,26)14-7-4-3-6-13(14)20(23)24/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,18,21,22)
InChIKeyYGASYNBSEWNYAG-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.73
Rot. Bonds8

About 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione

1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione (PubChem CID 58218222) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione
PubChem CID58218222
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6S/c1-17(2,9-5-10-19-11-8-15(21)18-16(19)22)12-27(25,26)14-7-4-3-6-13(14)20(23)24/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,18,21,22)
InChIKeyYGASYNBSEWNYAG-UHFFFAOYSA-N
XLogP1.73
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione (CID 58218222) is 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione is CC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione?
The InChIKey is YGASYNBSEWNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-17(2,9-5-10-19-11-8-15(21)18-16(19)22)12-27(25,26)14-7-4-3-6-13(14)20(23)24/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,18,21,22).
What are the key properties of 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione?
1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione has a molecular weight of 395.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-5-(2-nitrophenyl)sulfonylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).