3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one

C11H18N2O2S — CID 135452723

IUPAC3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one
SMILESCCc1c(O)nc(SC)n(C(C)CC)c1=O
InChIInChI=1S/C11H18N2O2S/c1-5-7(3)13-10(15)8(6-2)9(14)12-11(13)16-4/h7,14H,5-6H2,1-4H3
InChIKeySWTDSBPCUKOSGS-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.20
Rot. Bonds4

About 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one

3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one (PubChem CID 135452723) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one
PubChem CID135452723
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one
SMILESCCc1c(O)nc(SC)n(C(C)CC)c1=O
InChIInChI=1S/C11H18N2O2S/c1-5-7(3)13-10(15)8(6-2)9(14)12-11(13)16-4/h7,14H,5-6H2,1-4H3
InChIKeySWTDSBPCUKOSGS-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one (CID 135452723) is 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one is CCc1c(O)nc(SC)n(C(C)CC)c1=O.
What is the InChIKey of 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The InChIKey is SWTDSBPCUKOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-5-7(3)13-10(15)8(6-2)9(14)12-11(13)16-4/h7,14H,5-6H2,1-4H3.
What are the key properties of 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one has a molecular weight of 242.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-ethyl-6-hydroxy-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135452723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).