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

C25H24ClFN4O4 — CID 121240105

IUPAC5-[(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
SMILESCc1c(C)[n+]([O-])c(C(c2ccc(F)c(Cl)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H24ClFN4O4/c1-14-15(2)31(35)22(30(14)13-16-8-6-5-7-9-16)20(17-10-11-19(27)18(26)12-17)21-23(32)28(3)25(34)29(4)24(21)33/h5-12,20-21H,13H2,1-4H3
InChIKeyLNXGDQYSHGAXKV-UHFFFAOYSA-N
MW498.94 g/mol
LogP3.38
Rot. Bonds5

About 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

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 (PubChem CID 121240105) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID121240105
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name5-[(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
SMILESCc1c(C)[n+]([O-])c(C(c2ccc(F)c(Cl)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H24ClFN4O4/c1-14-15(2)31(35)22(30(14)13-16-8-6-5-7-9-16)20(17-10-11-19(27)18(26)12-17)21-23(32)28(3)25(34)29(4)24(21)33/h5-12,20-21H,13H2,1-4H3
InChIKeyLNXGDQYSHGAXKV-UHFFFAOYSA-N
XLogP3.38
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)[n+]([O-])c(C(c2ccc(F)c(Cl)c2)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)-(3-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LNXGDQYSHGAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-14-15(2)31(35)22(30(14)13-16-8-6-5-7-9-16)20(17-10-11-19(27)18(26)12-17)21-23(32)28(3)25(34)29(4)24(21)33/h5-12,20-21H,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 498.94 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121240105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).