(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C15H18N2O5S — CID 7197041

IUPAC(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N2O5S/c1-10(2)11-5-7-12(8-6-11)22-23(20,21)13-9-16(3)15(19)17(4)14(13)18/h5-10H,1-4H3
InChIKeyDUNRDXZLOVSHDS-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.98
Rot. Bonds4

About (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197041) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197041
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N2O5S/c1-10(2)11-5-7-12(8-6-11)22-23(20,21)13-9-16(3)15(19)17(4)14(13)18/h5-10H,1-4H3
InChIKeyDUNRDXZLOVSHDS-UHFFFAOYSA-N
XLogP0.98
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate 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 (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197041) is (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is CC(C)c1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is DUNRDXZLOVSHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-10(2)11-5-7-12(8-6-11)22-23(20,21)13-9-16(3)15(19)17(4)14(13)18/h5-10H,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 338.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).