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

C14H16N2O5S — CID 7197006

IUPAC(3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C14H16N2O5S/c1-9-5-10(2)7-11(6-9)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8H,1-4H3
InChIKeyBPRSWVDOHOPOBU-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.47
Rot. Bonds3

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

(3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197006) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197006
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C14H16N2O5S/c1-9-5-10(2)7-11(6-9)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8H,1-4H3
InChIKeyBPRSWVDOHOPOBU-UHFFFAOYSA-N
XLogP0.47
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197006) is (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cc1cc(C)cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is BPRSWVDOHOPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-9-5-10(2)7-11(6-9)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8H,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 324.36 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).