5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C21H23N3O6 — CID 2292355

IUPAC5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-28-15-10-14(11-16(29-2)17(15)30-3)12-21(7-4-13-5-8-22-9-6-13)18(25)23-20(27)24-19(21)26/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyAJOIBORGOULAFQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.64
Rot. Bonds8

About 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2292355) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2292355
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-28-15-10-14(11-16(29-2)17(15)30-3)12-21(7-4-13-5-8-22-9-6-13)18(25)23-20(27)24-19(21)26/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyAJOIBORGOULAFQ-UHFFFAOYSA-N
XLogP1.64
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2292355) is 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1cc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AJOIBORGOULAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-28-15-10-14(11-16(29-2)17(15)30-3)12-21(7-4-13-5-8-22-9-6-13)18(25)23-20(27)24-19(21)26/h5-6,8-11H,4,7,12H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 413.43 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-4-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).