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

C16H20N2O5S — CID 7197017

IUPAC(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCc1cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1C(C)C
InChIInChI=1S/C16H20N2O5S/c1-10(2)13-7-6-12(8-11(13)3)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10H,1-5H3
InChIKeyBLZRIDNCMNDMNI-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.28
Rot. Bonds4

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

(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197017) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197017
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCc1cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1C(C)C
InChIInChI=1S/C16H20N2O5S/c1-10(2)13-7-6-12(8-11(13)3)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10H,1-5H3
InChIKeyBLZRIDNCMNDMNI-UHFFFAOYSA-N
XLogP1.28
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.28
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-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197017) is (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cc1cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1C(C)C.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is BLZRIDNCMNDMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10(2)13-7-6-12(8-11(13)3)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10H,1-5H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 352.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).