2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one

C15H18N2O2S — CID 2843981

IUPAC2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C15H18N2O2S/c1-3-10(2)12-13(18)16-15(17-14(12)19)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyFPVWAFWRULQCFX-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.28
Rot. Bonds5

About 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one

2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2843981) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2843981
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C15H18N2O2S/c1-3-10(2)12-13(18)16-15(17-14(12)19)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyFPVWAFWRULQCFX-UHFFFAOYSA-N
XLogP3.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one (CID 2843981) is 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one is CCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FPVWAFWRULQCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-10(2)12-13(18)16-15(17-14(12)19)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2843981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).