1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone

C13H12N2O3S — CID 23611430

IUPAC1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)cc2O)ncn1
InChIInChI=1S/C13H12N2O3S/c1-8-4-13(15-7-14-8)19-6-12(18)10-3-2-9(16)5-11(10)17/h2-5,7,16-17H,6H2,1H3
InChIKeyICLHUGKUCQCOAE-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone

1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone (PubChem CID 23611430) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone
PubChem CID23611430
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc(O)cc2O)ncn1
InChIInChI=1S/C13H12N2O3S/c1-8-4-13(15-7-14-8)19-6-12(18)10-3-2-9(16)5-11(10)17/h2-5,7,16-17H,6H2,1H3
InChIKeyICLHUGKUCQCOAE-UHFFFAOYSA-N
XLogP2.17
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone (CID 23611430) is 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc(O)cc2O)ncn1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone?
The InChIKey is ICLHUGKUCQCOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-4-13(15-7-14-8)19-6-12(18)10-3-2-9(16)5-11(10)17/h2-5,7,16-17H,6H2,1H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone?
1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone has a molecular weight of 276.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 23611430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).