5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one

C14H20N2O2S — CID 112569330

IUPAC5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(O)c1C1CCCC1
InChIInChI=1S/C14H20N2O2S/c17-13-11(9-5-1-2-6-9)14(18)16-12(15-13)10-7-3-4-8-19-10/h9-10H,1-8H2,(H2,15,16,17,18)
InChIKeyYDOLOOMHMYCVQU-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.09
Rot. Bonds2

About 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one

5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one (PubChem CID 112569330) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
PubChem CID112569330
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(O)c1C1CCCC1
InChIInChI=1S/C14H20N2O2S/c17-13-11(9-5-1-2-6-9)14(18)16-12(15-13)10-7-3-4-8-19-10/h9-10H,1-8H2,(H2,15,16,17,18)
InChIKeyYDOLOOMHMYCVQU-UHFFFAOYSA-N
XLogP3.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.09
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-(thian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one (CID 112569330) is 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCS2)nc(O)c1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is YDOLOOMHMYCVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-13-11(9-5-1-2-6-9)14(18)16-12(15-13)10-7-3-4-8-19-10/h9-10H,1-8H2,(H2,15,16,17,18).
What are the key properties of 5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one?
5-cyclopentyl-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 280.39 g/mol, XLogP of 3.09, 2 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-(thian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 112569330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).