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

C20H22N4O3 — CID 644961

IUPAC1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O
InChIInChI=1S/C20H22N4O3/c1-23-17(25)20(18(26)24(2)19(23)27,11-9-15-7-3-5-13-21-15)12-10-16-8-4-6-14-22-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZKQYFEAHPDBECB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.08
Rot. Bonds6

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

1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 644961) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID644961
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O
InChIInChI=1S/C20H22N4O3/c1-23-17(25)20(18(26)24(2)19(23)27,11-9-15-7-3-5-13-21-15)12-10-16-8-4-6-14-22-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZKQYFEAHPDBECB-UHFFFAOYSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione (CID 644961) is 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O.
What is the InChIKey of 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZKQYFEAHPDBECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23-17(25)20(18(26)24(2)19(23)27,11-9-15-7-3-5-13-21-15)12-10-16-8-4-6-14-22-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 366.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 644961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).