2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C13H13BrN2O2S — CID 66057250

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(CSc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-10-12(17)15-11(16-13(10)18)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyOMWZGQJLEXMWMG-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.09
Rot. Bonds4

About 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66057250) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66057250
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(CSc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-10-12(17)15-11(16-13(10)18)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyOMWZGQJLEXMWMG-UHFFFAOYSA-N
XLogP3.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 66057250) is 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(CSc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is OMWZGQJLEXMWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-2-10-12(17)15-11(16-13(10)18)7-19-9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 341.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66057250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).