[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate

C20H16N2O6S — CID 7217905

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc4c(c3)OCO4)co2)n1
InChIInChI=1S/C20H16N2O6S/c1-11-5-12(2)22-20(21-11)29-9-14-7-15(23)18(8-25-14)28-19(24)13-3-4-16-17(6-13)27-10-26-16/h3-8H,9-10H2,1-2H3
InChIKeyLXPMILWRCAPAJZ-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.29
Rot. Bonds5

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 7217905) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID7217905
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc4c(c3)OCO4)co2)n1
InChIInChI=1S/C20H16N2O6S/c1-11-5-12(2)22-20(21-11)29-9-14-7-15(23)18(8-25-14)28-19(24)13-3-4-16-17(6-13)27-10-26-16/h3-8H,9-10H2,1-2H3
InChIKeyLXPMILWRCAPAJZ-UHFFFAOYSA-N
XLogP3.29
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate 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-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate (CID 7217905) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc4c(c3)OCO4)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is LXPMILWRCAPAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-11-5-12(2)22-20(21-11)29-9-14-7-15(23)18(8-25-14)28-19(24)13-3-4-16-17(6-13)27-10-26-16/h3-8H,9-10H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 7217905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).