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

C9H12N2O3S — CID 79965436

IUPAC4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESCc1c(O)nc(C2CSCCO2)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-5-8(12)10-7(11-9(5)13)6-4-15-3-2-14-6/h6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyYYKMKRHWVWBIDS-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.59
Rot. Bonds1

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

4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (PubChem CID 79965436) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
PubChem CID79965436
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
SMILESCc1c(O)nc(C2CSCCO2)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-5-8(12)10-7(11-9(5)13)6-4-15-3-2-14-6/h6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyYYKMKRHWVWBIDS-UHFFFAOYSA-N
XLogP0.59
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one (CID 79965436) is 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one is Cc1c(O)nc(C2CSCCO2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is YYKMKRHWVWBIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-8(12)10-7(11-9(5)13)6-4-15-3-2-14-6/h6H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one?
4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 228.27 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79965436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).