4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C11H16N2O2S — CID 3149871

IUPAC4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(CC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-4-5-16-11-12-9(14)8(6-7(2)3)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyZOYAZMZPQKXFTM-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.95
Rot. Bonds5

About 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 3149871) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID3149871
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(CC(C)C)c(=O)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-4-5-16-11-12-9(14)8(6-7(2)3)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyZOYAZMZPQKXFTM-UHFFFAOYSA-N
XLogP1.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 3149871) is 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(CC(C)C)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZOYAZMZPQKXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-5-16-11-12-9(14)8(6-7(2)3)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15).
What are the key properties of 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 240.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methylpropyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3149871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).