2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one

C14H22N2O2S — CID 112569338

IUPAC2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)19-8-10-15-12(17)11(13(18)16-10)9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyAKORLBJIAYGCCJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.16
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one

2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 112569338) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID112569338
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)19-8-10-15-12(17)11(13(18)16-10)9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyAKORLBJIAYGCCJ-UHFFFAOYSA-N
XLogP3.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one (CID 112569338) is 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is AKORLBJIAYGCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)19-8-10-15-12(17)11(13(18)16-10)9-6-4-5-7-9/h9H,4-8H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one?
2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 282.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 112569338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).