4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one

C11H16N2O3S — CID 79965531

IUPAC4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2CSCCO2)[nH]c1=O
InChIInChI=1S/C11H16N2O3S/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-17-5-4-16-8/h8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDHVBHFMDKAOAIM-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.23
Rot. Bonds3

About 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one

4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one (PubChem CID 79965531) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one
PubChem CID79965531
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2CSCCO2)[nH]c1=O
InChIInChI=1S/C11H16N2O3S/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-17-5-4-16-8/h8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDHVBHFMDKAOAIM-UHFFFAOYSA-N
XLogP1.23
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one (CID 79965531) is 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(C2CSCCO2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one?
The InChIKey is DHVBHFMDKAOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-17-5-4-16-8/h8H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one?
4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one has a molecular weight of 256.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79965531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).