2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one

C13H14N2O3S — CID 135420390

IUPAC2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one
SMILESCCSc1nc(O)cc(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-19-13-14-11(16)8-12(17)15(13)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3
InChIKeyQXEALWROTCQMRO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.06
Rot. Bonds4

About 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one

2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one (PubChem CID 135420390) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one
PubChem CID135420390
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one
SMILESCCSc1nc(O)cc(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-19-13-14-11(16)8-12(17)15(13)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3
InChIKeyQXEALWROTCQMRO-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one (CID 135420390) is 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one is CCSc1nc(O)cc(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one?
The InChIKey is QXEALWROTCQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-19-13-14-11(16)8-12(17)15(13)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one?
2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-hydroxy-3-(4-methoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 135420390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).