5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C12H11FN2O3 — CID 122367157

IUPAC5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(c2ccc(F)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C12H11FN2O3/c1-14-10(16)9(11(17)15(2)12(14)18)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3
InChIKeyMSACOOIMQHJVMK-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.96
Rot. Bonds1

About 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 122367157) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID122367157
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(c2ccc(F)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C12H11FN2O3/c1-14-10(16)9(11(17)15(2)12(14)18)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3
InChIKeyMSACOOIMQHJVMK-UHFFFAOYSA-N
XLogP0.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598766
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 115946042
3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione
CID 45496525
5-fluoro-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 13319083
2-(4-fluorophenyl)-5-methyl-3-propylimidazolidin-4-one
CID 115282121
5-amino-4-(4-fluorophenyl)-3-methyl-4H-imidazol-2-one
CID 79960327
(5R)-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 817582
4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374958
4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 5297569
(3aR,4S,8aR,8bS)-4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11898238
6-(4-fluorophenyl)-1-methyl-1,3-diazinan-2-one
CID 86649305
5-(2,4-dimethylphenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 122367160

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 122367157) is 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(c2ccc(F)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MSACOOIMQHJVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-14-10(16)9(11(17)15(2)12(14)18)7-3-5-8(13)6-4-7/h3-6,9H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 250.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 122367157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).