5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C21H21N3O5 — CID 2292764

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21N3O5/c1-23-18(25)21(19(26)24(2)20(23)27,8-5-14-6-9-22-10-7-14)12-15-3-4-16-17(11-15)29-13-28-16/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3
InChIKeyCWFWMYGFIUCWHW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.02
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2292764) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2292764
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H21N3O5/c1-23-18(25)21(19(26)24(2)20(23)27,8-5-14-6-9-22-10-7-14)12-15-3-4-16-17(11-15)29-13-28-16/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3
InChIKeyCWFWMYGFIUCWHW-UHFFFAOYSA-N
XLogP2.02
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2292764) is 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CWFWMYGFIUCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-23-18(25)21(19(26)24(2)20(23)27,8-5-14-6-9-22-10-7-14)12-15-3-4-16-17(11-15)29-13-28-16/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 395.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).