3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one

C16H14N2O2S — CID 118708976

IUPAC3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ncccn1
InChIInChI=1S/C16H14N2O2S/c19-13-9-12(11-5-2-1-3-6-11)10-14(20)15(13)21-16-17-7-4-8-18-16/h1-8,12,19H,9-10H2
InChIKeyMHMQTYKFLPBZEM-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.48
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one (PubChem CID 118708976) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one
PubChem CID118708976
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ncccn1
InChIInChI=1S/C16H14N2O2S/c19-13-9-12(11-5-2-1-3-6-11)10-14(20)15(13)21-16-17-7-4-8-18-16/h1-8,12,19H,9-10H2
InChIKeyMHMQTYKFLPBZEM-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one (CID 118708976) is 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ncccn1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one?
The InChIKey is MHMQTYKFLPBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-13-9-12(11-5-2-1-3-6-11)10-14(20)15(13)21-16-17-7-4-8-18-16/h1-8,12,19H,9-10H2.
What are the key properties of 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one has a molecular weight of 298.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-pyrimidin-2-ylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).