5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

C11H10N2O3S — CID 46835124

IUPAC5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(O)co2)n1
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-12-11(13-7)17-6-8-4-9(14)10(15)5-16-8/h2-5,15H,6H2,1H3
InChIKeySJVAUDRACVUKKW-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.74
Rot. Bonds3

About 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (PubChem CID 46835124) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
PubChem CID46835124
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(O)co2)n1
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-12-11(13-7)17-6-8-4-9(14)10(15)5-16-8/h2-5,15H,6H2,1H3
InChIKeySJVAUDRACVUKKW-UHFFFAOYSA-N
XLogP1.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (CID 46835124) is 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is Cc1ccnc(SCc2cc(=O)c(O)co2)n1.
What is the InChIKey of 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The InChIKey is SJVAUDRACVUKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-2-3-12-11(13-7)17-6-8-4-9(14)10(15)5-16-8/h2-5,15H,6H2,1H3.
What are the key properties of 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one has a molecular weight of 250.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 46835124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).