4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one

C13H14N2O2S — CID 155549030

IUPAC4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CCSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)6-7-18-13-14-11(16)8-12(17)15-13/h2-5,8H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyGRGMQJDZCJASMY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.12
Rot. Bonds4

About 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one

4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 155549030) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID155549030
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CCSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)6-7-18-13-14-11(16)8-12(17)15-13/h2-5,8H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyGRGMQJDZCJASMY-UHFFFAOYSA-N
XLogP2.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one (CID 155549030) is 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(CCSc2nc(O)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is GRGMQJDZCJASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)6-7-18-13-14-11(16)8-12(17)15-13/h2-5,8H,6-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one?
4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 155549030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).