[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate

C17H12ClN2O6S- — CID 153499770

IUPAC[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OS(=O)(=O)[O-]
InChIInChI=1S/C17H13ClN2O6S/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H,22,23,24)/p-1
InChIKeyNYZSUUSUDGJGMA-UHFFFAOYSA-M
MW407.81 g/mol
LogP2.60
Rot. Bonds5

About [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate

[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate (PubChem CID 153499770) has the molecular formula C17H12ClN2O6S- and a molecular weight of 407.81 g/mol. Its IUPAC name is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate.

Molecular Properties

Compound Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate
PubChem CID153499770
Molecular FormulaC17H12ClN2O6S-
Molecular Weight407.81 g/mol
Exact Mass407.01
IUPAC Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OS(=O)(=O)[O-]
InChIInChI=1S/C17H13ClN2O6S/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H,22,23,24)/p-1
InChIKeyNYZSUUSUDGJGMA-UHFFFAOYSA-M
XLogP2.60
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate?
The IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate (CID 153499770) is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate.
What is the SMILES notation for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate?
The canonical SMILES for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate is COc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OS(=O)(=O)[O-].
What is the InChIKey of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate?
The InChIKey is NYZSUUSUDGJGMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O6S/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H,22,23,24)/p-1.
What are the key properties of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate?
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate has a molecular weight of 407.81 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate is sourced from PubChem (CID 153499770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).