5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C12H20N2O2S — CID 4053243

IUPAC5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCC(C)c1c(O)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2O2S/c1-5-8(4)9-10(15)13-12(14-11(9)16)17-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyKVFFDFAFYMUEEB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.74
Rot. Bonds5

About 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 4053243) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID4053243
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCC(C)c1c(O)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2O2S/c1-5-8(4)9-10(15)13-12(14-11(9)16)17-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyKVFFDFAFYMUEEB-UHFFFAOYSA-N
XLogP2.74
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 4053243) is 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is CCC(C)c1c(O)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KVFFDFAFYMUEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-8(4)9-10(15)13-12(14-11(9)16)17-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 256.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 4053243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).