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

C13H20N2O2S — CID 112569320

IUPAC5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C13H20N2O2S/c1-8(2)18-7-10-14-12(16)11(13(17)15-10)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyITMVQNKZBFDNGL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.77
Rot. Bonds4

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

5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 112569320) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID112569320
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C13H20N2O2S/c1-8(2)18-7-10-14-12(16)11(13(17)15-10)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyITMVQNKZBFDNGL-UHFFFAOYSA-N
XLogP2.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 112569320) is 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1nc(O)c(C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ITMVQNKZBFDNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-8(2)18-7-10-14-12(16)11(13(17)15-10)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 268.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 112569320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).