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

C13H18N2O2S2 — CID 112569389

IUPAC5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1C1CCCC1
InChIInChI=1S/C13H18N2O2S2/c16-12-10(8-3-1-2-4-8)13(17)15-11(14-12)9-7-18-5-6-19-9/h8-9H,1-7H2,(H2,14,15,16,17)
InChIKeyUHAFJAMFKFLKNY-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.65
Rot. Bonds2

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

5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 112569389) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID112569389
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1C1CCCC1
InChIInChI=1S/C13H18N2O2S2/c16-12-10(8-3-1-2-4-8)13(17)15-11(14-12)9-7-18-5-6-19-9/h8-9H,1-7H2,(H2,14,15,16,17)
InChIKeyUHAFJAMFKFLKNY-UHFFFAOYSA-N
XLogP2.65
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one (CID 112569389) is 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(C2CSCCS2)nc(O)c1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is UHAFJAMFKFLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c16-12-10(8-3-1-2-4-8)13(17)15-11(14-12)9-7-18-5-6-19-9/h8-9H,1-7H2,(H2,14,15,16,17).
What are the key properties of 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 298.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 112569389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).