4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one

C10H16N2O2S — CID 127043349

IUPAC4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)4-3-5-15-10-11-8(13)6-9(14)12-10/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDISIRTGDKVLGBT-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.00
Rot. Bonds5

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

4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 127043349) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one
PubChem CID127043349
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCCSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-7(2)4-3-5-15-10-11-8(13)6-9(14)12-10/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyDISIRTGDKVLGBT-UHFFFAOYSA-N
XLogP2.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one (CID 127043349) is 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCCSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is DISIRTGDKVLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(2)4-3-5-15-10-11-8(13)6-9(14)12-10/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 228.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methylpentylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 127043349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).