3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C20H25N3O5S — CID 126941138

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c1C
InChIInChI=1S/C20H25N3O5S/c1-14-15(2)21-13-22(20(14)24)12-16-5-7-23(8-6-16)29(25,26)17-3-4-18-19(11-17)28-10-9-27-18/h3-4,11,13,16H,5-10,12H2,1-2H3
InChIKeyALHHNQPYALERPK-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.73
Rot. Bonds4

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941138) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941138
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c1C
InChIInChI=1S/C20H25N3O5S/c1-14-15(2)21-13-22(20(14)24)12-16-5-7-23(8-6-16)29(25,26)17-3-4-18-19(11-17)28-10-9-27-18/h3-4,11,13,16H,5-10,12H2,1-2H3
InChIKeyALHHNQPYALERPK-UHFFFAOYSA-N
XLogP1.73
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one with MolForge

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Related Compounds

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
CID 71781189
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 138988736

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941138) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is ALHHNQPYALERPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14-15(2)21-13-22(20(14)24)12-16-5-7-23(8-6-16)29(25,26)17-3-4-18-19(11-17)28-10-9-27-18/h3-4,11,13,16H,5-10,12H2,1-2H3.
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 419.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).