4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

C9H14N2O3S — CID 114578925

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SC(C)CCO)nc[nH]c1=O
InChIInChI=1S/C9H14N2O3S/c1-6(3-4-12)15-9-7(14-2)8(13)10-5-11-9/h5-6,12H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyPPKSAANIJJIZHN-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.64
Rot. Bonds5

About 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114578925) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID114578925
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SC(C)CCO)nc[nH]c1=O
InChIInChI=1S/C9H14N2O3S/c1-6(3-4-12)15-9-7(14-2)8(13)10-5-11-9/h5-6,12H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyPPKSAANIJJIZHN-UHFFFAOYSA-N
XLogP0.64
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (CID 114578925) is 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is COc1c(SC(C)CCO)nc[nH]c1=O.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is PPKSAANIJJIZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(3-4-12)15-9-7(14-2)8(13)10-5-11-9/h5-6,12H,3-4H2,1-2H3,(H,10,11,13).
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 230.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114578925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).