2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one

C14H22N2O2S — CID 112569327

IUPAC2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-3-9(2)19-8-11-15-13(17)12(14(18)16-11)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeySDYYVAWAYMAXRG-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.16
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one

2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 112569327) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID112569327
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-3-9(2)19-8-11-15-13(17)12(14(18)16-11)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeySDYYVAWAYMAXRG-UHFFFAOYSA-N
XLogP3.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one (CID 112569327) is 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one is CCC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SDYYVAWAYMAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-9(2)19-8-11-15-13(17)12(14(18)16-11)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 282.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 112569327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).