[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate

C15H16N2O4S — CID 46905037

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)C(C)C)co2)n1
InChIInChI=1S/C15H16N2O4S/c1-9(2)14(19)21-13-7-20-11(6-12(13)18)8-22-15-16-5-4-10(3)17-15/h4-7,9H,8H2,1-3H3
InChIKeyYBHYSXBLLCPPAW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.59
Rot. Bonds5

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate (PubChem CID 46905037) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate
PubChem CID46905037
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)C(C)C)co2)n1
InChIInChI=1S/C15H16N2O4S/c1-9(2)14(19)21-13-7-20-11(6-12(13)18)8-22-15-16-5-4-10(3)17-15/h4-7,9H,8H2,1-3H3
InChIKeyYBHYSXBLLCPPAW-UHFFFAOYSA-N
XLogP2.59
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate (CID 46905037) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)C(C)C)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate?
The InChIKey is YBHYSXBLLCPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9(2)14(19)21-13-7-20-11(6-12(13)18)8-22-15-16-5-4-10(3)17-15/h4-7,9H,8H2,1-3H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate has a molecular weight of 320.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylpropanoate is sourced from PubChem (CID 46905037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).