5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione

C8H11BrN2O4S — CID 107104210

IUPAC5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCCn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C8H11BrN2O4S/c1-16(14,15)4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13)
InChIKeyJDASIFIAYHABJS-UHFFFAOYSA-N
MW311.16 g/mol
LogP-0.27
Rot. Bonds4

About 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione

5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione (PubChem CID 107104210) has the molecular formula C8H11BrN2O4S and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione
PubChem CID107104210
Molecular FormulaC8H11BrN2O4S
Molecular Weight311.16 g/mol
Exact Mass309.96
IUPAC Name5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCCn1c(=O)[nH]cc(Br)c1=O
InChIInChI=1S/C8H11BrN2O4S/c1-16(14,15)4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13)
InChIKeyJDASIFIAYHABJS-UHFFFAOYSA-N
XLogP-0.27
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione 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 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione (CID 107104210) is 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione is CS(=O)(=O)CCCn1c(=O)[nH]cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JDASIFIAYHABJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O4S/c1-16(14,15)4-2-3-11-7(12)6(9)5-10-8(11)13/h5H,2-4H2,1H3,(H,10,13).
What are the key properties of 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione?
5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione has a molecular weight of 311.16 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methylsulfonylpropyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 107104210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).