5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C20H24N4O6 — CID 125432006

IUPAC5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([C@H](c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1O
InChIInChI=1S/C20H24N4O6/c1-10-11(2)24(29)17(21(10)3)15(12-7-8-14(30-6)13(25)9-12)16-18(26)22(4)20(28)23(5)19(16)27/h7-9,15-16,25H,1-6H3/t15-/m0/s1
InChIKeyQCHQSSLGKCPNOK-HNNXBMFYSA-N
MW416.43 g/mol
LogP0.79
Rot. Bonds4

About 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 125432006) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID125432006
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([C@H](c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1O
InChIInChI=1S/C20H24N4O6/c1-10-11(2)24(29)17(21(10)3)15(12-7-8-14(30-6)13(25)9-12)16-18(26)22(4)20(28)23(5)19(16)27/h7-9,15-16,25H,1-6H3/t15-/m0/s1
InChIKeyQCHQSSLGKCPNOK-HNNXBMFYSA-N
XLogP0.79
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-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-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 121239188
5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 121240302
5-(3-hydroxy-4-methoxyphenyl)-1,3-dimethylimidazolidine-2,4-dione
CID 82119257
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
CID 174965052
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
5-[(R)-amino(cyclopropyl)methyl]-2-methoxyphenol
CID 55254634
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 125432006) is 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is COc1ccc([C@H](c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)N(C)C(=O)N(C)C2=O)cc1O.
What is the InChIKey of 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QCHQSSLGKCPNOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-10-11(2)24(29)17(21(10)3)15(12-7-8-14(30-6)13(25)9-12)16-18(26)22(4)20(28)23(5)19(16)27/h7-9,15-16,25H,1-6H3/t15-/m0/s1.
What are the key properties of 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 416.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-hydroxy-4-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 125432006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).