5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione

C12H12N2O4S — CID 69056992

IUPAC5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-8-2-4-10(5-3-8)19(17,18)7-9-6-13-12(16)14-11(9)15/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyHLOZZFJSJPVDCB-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.35
Rot. Bonds3

About 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione

5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 69056992) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID69056992
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-8-2-4-10(5-3-8)19(17,18)7-9-6-13-12(16)14-11(9)15/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKeyHLOZZFJSJPVDCB-UHFFFAOYSA-N
XLogP0.35
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4-methylphenyl)sulfonylmethyl]-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-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione (CID 69056992) is 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HLOZZFJSJPVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8-2-4-10(5-3-8)19(17,18)7-9-6-13-12(16)14-11(9)15/h2-6H,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione?
5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 280.31 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 69056992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).