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

C21H22N4O3 — CID 2919545

IUPAC1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIInChI=1S/C21H22N4O3/c1-2-15-25-19(27)21(18(26)24-20(25)28,9-3-16-5-11-22-12-6-16)10-4-17-7-13-23-14-8-17/h2,5-8,11-14H,1,3-4,9-10,15H2,(H,24,26,28)
InChIKeyZOCSOLYOIJMMEU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.29
Rot. Bonds8

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

1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2919545) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2919545
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O
InChIInChI=1S/C21H22N4O3/c1-2-15-25-19(27)21(18(26)24-20(25)28,9-3-16-5-11-22-12-6-16)10-4-17-7-13-23-14-8-17/h2,5-8,11-14H,1,3-4,9-10,15H2,(H,24,26,28)
InChIKeyZOCSOLYOIJMMEU-UHFFFAOYSA-N
XLogP2.29
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2919545) is 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O.
What is the InChIKey of 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZOCSOLYOIJMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-15-25-19(27)21(18(26)24-20(25)28,9-3-16-5-11-22-12-6-16)10-4-17-7-13-23-14-8-17/h2,5-8,11-14H,1,3-4,9-10,15H2,(H,24,26,28).
What are the key properties of 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 378.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).