5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C18H23FN4O3 — CID 7461091

IUPAC5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/b20-11+
InChIKeyGVEZVCQLIWHAHH-RGVLZGJSSA-N
MW362.41 g/mol
LogP1.43
Rot. Bonds8

About 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461091) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461091
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/b20-11+
InChIKeyGVEZVCQLIWHAHH-RGVLZGJSSA-N
XLogP1.43
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 7461091) is 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CCN(CC)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is GVEZVCQLIWHAHH-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-3-22(4-2)10-9-20-11-15-16(24)21-18(26)23(17(15)25)12-13-5-7-14(19)8-6-13/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,21,24,26)/b20-11+.
What are the key properties of 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 362.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).