5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C15H21N3O4 — CID 7509797

IUPAC5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/C[C@H]2CCCO2)C1=O
InChIInChI=1S/C15H21N3O4/c1-3-7-18-14(20)12(13(19)17-15(18)21)11(4-2)16-9-10-6-5-8-22-10/h3,10,12H,1,4-9H2,2H3,(H,17,19,21)/b16-11+/t10-,12?/m1/s1
InChIKeyGZSSHEDNWWLWSD-RNTFAONDSA-N
MW307.35 g/mol
LogP0.90
Rot. Bonds6

About 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7509797) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7509797
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/C[C@H]2CCCO2)C1=O
InChIInChI=1S/C15H21N3O4/c1-3-7-18-14(20)12(13(19)17-15(18)21)11(4-2)16-9-10-6-5-8-22-10/h3,10,12H,1,4-9H2,2H3,(H,17,19,21)/b16-11+/t10-,12?/m1/s1
InChIKeyGZSSHEDNWWLWSD-RNTFAONDSA-N
XLogP0.90
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7505819
(5R)-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7462035
2-morpholin-4-ium-4-ylethyl-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenyl]azanium
CID 6995892
1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462065
1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462066
N-[2-[1-[(5R)-2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl]ethenylamino]phenyl]propanamide
CID 2033763
(5S)-1-butyl-5-[N-[2-(cyclohexen-1-yl)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462064
5-cyclopentyl-1-(oxolan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 115945681
5-amino-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 170447672
6-hydroxy-1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 136897085
1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136689624
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7509797) is 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(CC)=N/C[C@H]2CCCO2)C1=O.
What is the InChIKey of 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GZSSHEDNWWLWSD-RNTFAONDSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-7-18-14(20)12(13(19)17-15(18)21)11(4-2)16-9-10-6-5-8-22-10/h3,10,12H,1,4-9H2,2H3,(H,17,19,21)/b16-11+/t10-,12?/m1/s1.
What are the key properties of 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 307.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7509797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).