1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione

C17H21BrN2O4S — CID 58218301

IUPAC1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrN2O4S/c1-17(2,9-5-10-20-11-8-15(21)19-16(20)22)12-25(23,24)14-7-4-3-6-13(14)18/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyIJQXYRYHCLHOKL-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.58
Rot. Bonds7

About 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione

1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione (PubChem CID 58218301) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione
PubChem CID58218301
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione
SMILESCC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H21BrN2O4S/c1-17(2,9-5-10-20-11-8-15(21)19-16(20)22)12-25(23,24)14-7-4-3-6-13(14)18/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyIJQXYRYHCLHOKL-UHFFFAOYSA-N
XLogP2.58
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione (CID 58218301) is 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione is CC(C)(CCCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione?
The InChIKey is IJQXYRYHCLHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-17(2,9-5-10-20-11-8-15(21)19-16(20)22)12-25(23,24)14-7-4-3-6-13(14)18/h3-4,6-8,11H,5,9-10,12H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione?
1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione has a molecular weight of 429.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromophenyl)sulfonyl-4,4-dimethylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).