4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

C9H14N2O2S — CID 950234

IUPAC4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(2)3-4-14-9-10-7(12)5-8(13)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyYUAXLASWSDPSBU-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.61
Rot. Bonds4

About 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 950234) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID950234
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(2)3-4-14-9-10-7(12)5-8(13)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyYUAXLASWSDPSBU-UHFFFAOYSA-N
XLogP1.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (CID 950234) is 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is YUAXLASWSDPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(2)3-4-14-9-10-7(12)5-8(13)11-9/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 950234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).