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

C14H16N2O5S — CID 7475269

IUPAC(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCCc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H16N2O5S/c1-4-10-7-5-6-8-11(10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3
InChIKeyKYUPTIBIDTUNEH-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.41
Rot. Bonds4

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

(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7475269) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7475269
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCCc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H16N2O5S/c1-4-10-7-5-6-8-11(10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3
InChIKeyKYUPTIBIDTUNEH-UHFFFAOYSA-N
XLogP0.41
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.41
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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Related Compounds

(2,3-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475270
(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475265
(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475358
(2-ethylphenyl) ethanesulfonate
CID 141068945
1,3-dimethyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 26529141
1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
CID 122236176
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26531239
N-methoxy-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 60700424
1,3-dimethyl-2,4-dioxo-N-[(2R)-2-phenylbutyl]pyrimidine-5-sulfonamide
CID 26531792
N-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7475140
N-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,4-dioxo-N-phenylpyrimidine-5-sulfonamide
CID 60604234
N-(2-aminoethyl)-N-ethyl-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 61349508

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7475269) is (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is CCc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is KYUPTIBIDTUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-4-10-7-5-6-8-11(10)21-22(19,20)12-9-15(2)14(18)16(3)13(12)17/h5-9H,4H2,1-3H3.
What are the key properties of (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 324.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).