2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one

C18H13BrN2O3S — CID 135433271

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESO=C(CSc1nc(O)cc(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O3S/c19-13-8-6-12(7-9-13)15(22)11-25-18-20-16(23)10-17(24)21(18)14-4-2-1-3-5-14/h1-10,23H,11H2
InChIKeyGJROVPFMSIPPGY-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.68
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one (PubChem CID 135433271) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
PubChem CID135433271
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
SMILESO=C(CSc1nc(O)cc(=O)n1-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O3S/c19-13-8-6-12(7-9-13)15(22)11-25-18-20-16(23)10-17(24)21(18)14-4-2-1-3-5-14/h1-10,23H,11H2
InChIKeyGJROVPFMSIPPGY-UHFFFAOYSA-N
XLogP3.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one (CID 135433271) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one is O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
The InChIKey is GJROVPFMSIPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c19-13-8-6-12(7-9-13)15(22)11-25-18-20-16(23)10-17(24)21(18)14-4-2-1-3-5-14/h1-10,23H,11H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one has a molecular weight of 417.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-hydroxy-3-phenylpyrimidin-4-one is sourced from PubChem (CID 135433271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).