1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C26H25FN4O3 — CID 2918520

IUPAC1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C26H25FN4O3/c27-22-3-1-19(2-4-22)11-18-31-24(33)26(23(32)30-25(31)34,12-5-20-7-14-28-15-8-20)13-6-21-9-16-29-17-10-21/h1-4,7-10,14-17H,5-6,11-13,18H2,(H,30,32,34)
InChIKeyFUNREDAYZSWTRQ-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.49
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2918520) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2918520
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C26H25FN4O3/c27-22-3-1-19(2-4-22)11-18-31-24(33)26(23(32)30-25(31)34,12-5-20-7-14-28-15-8-20)13-6-21-9-16-29-17-10-21/h1-4,7-10,14-17H,5-6,11-13,18H2,(H,30,32,34)
InChIKeyFUNREDAYZSWTRQ-UHFFFAOYSA-N
XLogP3.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
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-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2918520) is 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FUNREDAYZSWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c27-22-3-1-19(2-4-22)11-18-31-24(33)26(23(32)30-25(31)34,12-5-20-7-14-28-15-8-20)13-6-21-9-16-29-17-10-21/h1-4,7-10,14-17H,5-6,11-13,18H2,(H,30,32,34).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 460.51 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-5,5-bis(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2918520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).