4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one

C13H14N2O4S — CID 79435826

IUPAC4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2c(O)nc(CS(C)(=O)=O)[nH]c2=O)cc1
InChIInChI=1S/C13H14N2O4S/c1-8-3-5-9(6-4-8)11-12(16)14-10(15-13(11)17)7-20(2,18)19/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyGJZIRFVDGDUXQV-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.00
Rot. Bonds3

About 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one

4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one (PubChem CID 79435826) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
PubChem CID79435826
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2c(O)nc(CS(C)(=O)=O)[nH]c2=O)cc1
InChIInChI=1S/C13H14N2O4S/c1-8-3-5-9(6-4-8)11-12(16)14-10(15-13(11)17)7-20(2,18)19/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyGJZIRFVDGDUXQV-UHFFFAOYSA-N
XLogP1.00
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one (CID 79435826) is 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one is Cc1ccc(-c2c(O)nc(CS(C)(=O)=O)[nH]c2=O)cc1.
What is the InChIKey of 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
The InChIKey is GJZIRFVDGDUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-3-5-9(6-4-8)11-12(16)14-10(15-13(11)17)7-20(2,18)19/h3-6H,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one?
4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one has a molecular weight of 294.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-methylphenyl)-2-(methylsulfonylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79435826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).