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

C16H19FN4O3 — CID 7461266

IUPAC5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN4O3/c1-20(2)8-7-18-9-13-14(22)19-16(24)21(15(13)23)10-11-3-5-12(17)6-4-11/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22,24)/b18-9+
InChIKeyLKJPKQKGKQYGFY-GIJQJNRQSA-N
MW334.35 g/mol
LogP0.65
Rot. Bonds6

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

5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461266) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461266
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCN(C)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN4O3/c1-20(2)8-7-18-9-13-14(22)19-16(24)21(15(13)23)10-11-3-5-12(17)6-4-11/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22,24)/b18-9+
InChIKeyLKJPKQKGKQYGFY-GIJQJNRQSA-N
XLogP0.65
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.65
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-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 7461266) is 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CN(C)CC/N=C/C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LKJPKQKGKQYGFY-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-20(2)8-7-18-9-13-14(22)19-16(24)21(15(13)23)10-11-3-5-12(17)6-4-11/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,22,24)/b18-9+.
What are the key properties of 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 334.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyliminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).