5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

C15H18N2O2S — CID 2238099

IUPAC5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H18N2O2S/c1-2-3-9-20-15-16-13(18)12(14(19)17-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19)
InChIKeyUGGUCFJCJHFFCW-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.96
Rot. Bonds6

About 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2238099) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2238099
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H18N2O2S/c1-2-3-9-20-15-16-13(18)12(14(19)17-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19)
InChIKeyUGGUCFJCJHFFCW-UHFFFAOYSA-N
XLogP2.96
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 2238099) is 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is UGGUCFJCJHFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-3-9-20-15-16-13(18)12(14(19)17-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-butylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2238099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).