1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

C18H23BrN2O5S — CID 58218174

IUPAC1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O5S/c1-18(2,12-27(24,25)15-6-3-5-14(19)11-15)8-4-10-26-13-21-9-7-16(22)20-17(21)23/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22,23)
InChIKeyWLYNLZXUOLQCHO-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.55
Rot. Bonds9

About 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218174) has the molecular formula C18H23BrN2O5S and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218174
Molecular FormulaC18H23BrN2O5S
Molecular Weight459.36 g/mol
Exact Mass458.05
IUPAC Name1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O5S/c1-18(2,12-27(24,25)15-6-3-5-14(19)11-15)8-4-10-26-13-21-9-7-16(22)20-17(21)23/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22,23)
InChIKeyWLYNLZXUOLQCHO-UHFFFAOYSA-N
XLogP2.55
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218174) is 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is WLYNLZXUOLQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5S/c1-18(2,12-27(24,25)15-6-3-5-14(19)11-15)8-4-10-26-13-21-9-7-16(22)20-17(21)23/h3,5-7,9,11H,4,8,10,12-13H2,1-2H3,(H,20,22,23).
What are the key properties of 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 459.36 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-bromophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).