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

C14H16FN3O3 — CID 115946042

IUPAC1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)CCN1C(=O)NC(=O)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H16FN3O3/c1-17(2)7-8-18-13(20)11(12(19)16-14(18)21)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,19,21)
InChIKeyZSPPJIVZPHJWCU-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.55
Rot. Bonds4

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

1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 115946042) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID115946042
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCN(C)CCN1C(=O)NC(=O)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H16FN3O3/c1-17(2)7-8-18-13(20)11(12(19)16-14(18)21)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,19,21)
InChIKeyZSPPJIVZPHJWCU-UHFFFAOYSA-N
XLogP0.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 112599479
5-(4-fluorophenyl)-1-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 106185830
methyl 2-[5-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945837
5-(4-methylphenyl)-1-(3-methylsulfanylpropyl)-1,3-diazinane-2,4,6-trione
CID 115948308
3-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-5-methylimidazolidin-4-one
CID 83250403
(2R)-3-acetyl-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 839066
1-cyclobutyl-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115948037
5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 122367157
1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598766
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70876311
5-(4-chlorophenyl)-1-(2-methoxypropyl)-1,3-diazinane-2,4,6-trione
CID 102702116
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate
CID 70491254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 115946042) is 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is CN(C)CCN1C(=O)NC(=O)C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZSPPJIVZPHJWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-17(2)7-8-18-13(20)11(12(19)16-14(18)21)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,19,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 293.30 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).