5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C11H16N2O2S — CID 2843980

IUPAC5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(C)CC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-4-6-16-11-12-9(14)8(7(3)5-2)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyGXDKBCOVHQCZAF-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.27
Rot. Bonds5

About 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2843980) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID2843980
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(C)CC)c(=O)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-4-6-16-11-12-9(14)8(7(3)5-2)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15)
InChIKeyGXDKBCOVHQCZAF-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 2843980) is 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(C(C)CC)c(=O)[nH]1.
What is the InChIKey of 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is GXDKBCOVHQCZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-6-16-11-12-9(14)8(7(3)5-2)10(15)13-11/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15).
What are the key properties of 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 240.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2843980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).