1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione

C18H21N3O4 — CID 118599551

IUPAC1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2cccnc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-12(2)7-8-18(3)15(23)20(4)17(25)21(16(18)24)11-14(22)13-6-5-9-19-10-13/h5-7,9-10H,8,11H2,1-4H3
InChIKeyGPLVQBJKDALWTH-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.05
Rot. Bonds5

About 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione

1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 118599551) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID118599551
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2cccnc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-12(2)7-8-18(3)15(23)20(4)17(25)21(16(18)24)11-14(22)13-6-5-9-19-10-13/h5-7,9-10H,8,11H2,1-4H3
InChIKeyGPLVQBJKDALWTH-UHFFFAOYSA-N
XLogP2.05
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-hex-3-en-3-yl]-1,5-dimethyl-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione
CID 144688684
5-(cyclohexen-1-yl)-1,5-dimethyl-3-(2-oxo-2-pyridin-3-ylethyl)imidazolidine-2,4-dione
CID 118599528
2-imidazol-1-yl-1-pyridin-3-ylethanone
CID 70494424
CID 172748531
CID 172748531
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
1-pyridin-3-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105081186
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
5-(cyclohexen-1-yl)-1-ethyl-5-methyl-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione;5-(cyclohexen-1-yl)-5-methyl-1-(2-oxo-2-pyridin-3-ylethyl)-3-propyl-1,3-diazinane-2,4,6-trione;5-(cyclopenten-1-yl)-1,5-dimethyl-3-phenacyl-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1,5-dimethyl-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1,5-dimethyl-3-phenacyl-1,3-diazinane-2,4,6-trione;5-cyclopentyl-1-[2-(3-fluorophenyl)-2-oxoethyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione;methane
CID 159468684
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775
1-pyridin-3-ylpentan-1-one
CID 12648543
4-[2-[(4R)-4-methyl-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetyl]benzonitrile
CID 129398781

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione (CID 118599551) is 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione is CC(C)=CCC1(C)C(=O)N(C)C(=O)N(CC(=O)c2cccnc2)C1=O.
What is the InChIKey of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GPLVQBJKDALWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)7-8-18(3)15(23)20(4)17(25)21(16(18)24)11-14(22)13-6-5-9-19-10-13/h5-7,9-10H,8,11H2,1-4H3.
What are the key properties of 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione?
1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 343.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-5-(3-methylbut-2-enyl)-3-(2-oxo-2-pyridin-3-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118599551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).