5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione

C15H13FN2O3 — CID 106225195

IUPAC5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione
SMILESC#CC(CC)N1C(=O)NC(=O)C(c2cccc(F)c2)C1=O
InChIInChI=1S/C15H13FN2O3/c1-3-11(4-2)18-14(20)12(13(19)17-15(18)21)9-6-5-7-10(16)8-9/h1,5-8,11-12H,4H2,2H3,(H,17,19,21)
InChIKeyVGOWBMRBKCQCHK-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.40
Rot. Bonds3

About 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione

5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 106225195) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID106225195
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione
SMILESC#CC(CC)N1C(=O)NC(=O)C(c2cccc(F)c2)C1=O
InChIInChI=1S/C15H13FN2O3/c1-3-11(4-2)18-14(20)12(13(19)17-15(18)21)9-6-5-7-10(16)8-9/h1,5-8,11-12H,4H2,2H3,(H,17,19,21)
InChIKeyVGOWBMRBKCQCHK-UHFFFAOYSA-N
XLogP1.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mephobarbital
CID 8271
Barbexaclone
CID 71196
1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 81873
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
CID 166340
(+)-Mephobarbitol
CID 6451435
5-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 4576911
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-phenyl-3-butenyl)-1,3,5-tri-2-propynyl-
CID 357977
1-[2-(4-Fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 2906652
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1-methyl-5-phenyl-, (R)-
CID 667501
5-Phenylbarbituric acid
CID 89646
5-[(4-Fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 573040
Barbituric acid, 1-cyclohexyl-5-phenyl-
CID 13307

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione (CID 106225195) is 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione is C#CC(CC)N1C(=O)NC(=O)C(c2cccc(F)c2)C1=O.
What is the InChIKey of 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is VGOWBMRBKCQCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-3-11(4-2)18-14(20)12(13(19)17-15(18)21)9-6-5-7-10(16)8-9/h1,5-8,11-12H,4H2,2H3,(H,17,19,21).
What are the key properties of 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione?
5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 288.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106225195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).