2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C13H12N2O4S — CID 166632725

IUPAC2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cc(O)cc(O)c2)n1
InChIInChI=1S/C13H12N2O4S/c1-7-2-12(19)15-13(14-7)20-6-11(18)8-3-9(16)5-10(17)4-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
InChIKeyATBWBGUFXBYVTL-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.46
Rot. Bonds4

About 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 166632725) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID166632725
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2cc(O)cc(O)c2)n1
InChIInChI=1S/C13H12N2O4S/c1-7-2-12(19)15-13(14-7)20-6-11(18)8-3-9(16)5-10(17)4-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
InChIKeyATBWBGUFXBYVTL-UHFFFAOYSA-N
XLogP1.46
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 166632725) is 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2cc(O)cc(O)c2)n1.
What is the InChIKey of 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ATBWBGUFXBYVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7-2-12(19)15-13(14-7)20-6-11(18)8-3-9(16)5-10(17)4-8/h2-5,16-17H,6H2,1H3,(H,14,15,19).
What are the key properties of 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 292.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166632725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).