2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one

C17H13BrN2O4S — CID 21089329

IUPAC2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(S(=O)(=O)c2ccccc2)nc(OCc2ccccc2)c1Br
InChIInChI=1S/C17H13BrN2O4S/c18-14-15(21)19-17(25(22,23)13-9-5-2-6-10-13)20-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVHVAUEFWOONPMJ-UHFFFAOYSA-N
MW421.27 g/mol
LogP2.94
Rot. Bonds5

About 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one

2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one (PubChem CID 21089329) has the molecular formula C17H13BrN2O4S and a molecular weight of 421.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
PubChem CID21089329
Molecular FormulaC17H13BrN2O4S
Molecular Weight421.27 g/mol
Exact Mass419.98
IUPAC Name2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(S(=O)(=O)c2ccccc2)nc(OCc2ccccc2)c1Br
InChIInChI=1S/C17H13BrN2O4S/c18-14-15(21)19-17(25(22,23)13-9-5-2-6-10-13)20-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVHVAUEFWOONPMJ-UHFFFAOYSA-N
XLogP2.94
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one (CID 21089329) is 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one is O=c1[nH]c(S(=O)(=O)c2ccccc2)nc(OCc2ccccc2)c1Br.
What is the InChIKey of 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The InChIKey is VHVAUEFWOONPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4S/c18-14-15(21)19-17(25(22,23)13-9-5-2-6-10-13)20-16(14)24-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,19,20,21).
What are the key properties of 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one has a molecular weight of 421.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 21089329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).