5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C24H25N5O4 — CID 121239054

IUPAC5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c(C(c2cccnc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C24H25N5O4/c1-15-16(2)29(33)21(28(15)14-17-9-6-5-7-10-17)19(18-11-8-12-25-13-18)20-22(30)26(3)24(32)27(4)23(20)31/h5-13,19-20H,14H2,1-4H3
InChIKeyDWNJHGMASYCEME-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.98
Rot. Bonds5

About 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 121239054) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID121239054
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c(C(c2cccnc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C24H25N5O4/c1-15-16(2)29(33)21(28(15)14-17-9-6-5-7-10-17)19(18-11-8-12-25-13-18)20-22(30)26(3)24(32)27(4)23(20)31/h5-13,19-20H,14H2,1-4H3
InChIKeyDWNJHGMASYCEME-UHFFFAOYSA-N
XLogP1.98
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(1-methylpyrazol-4-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 125123626
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-[(R)-(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 125124282
1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione
CID 121241028
5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 125124136
5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 121240105
5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-octoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 125123939
1,3-dimethyl-5-[(R)-pyridin-4-yl-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 126419096
5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 11143862
(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 126418908
5-[(S)-furan-2-yl-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 126418925
5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 125123685

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 121239054) is 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1c(C)[n+]([O-])c(C(c2cccnc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1.
What is the InChIKey of 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DWNJHGMASYCEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-16(2)29(33)21(28(15)14-17-9-6-5-7-10-17)19(18-11-8-12-25-13-18)20-22(30)26(3)24(32)27(4)23(20)31/h5-13,19-20H,14H2,1-4H3.
What are the key properties of 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 447.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 121239054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).