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

C23H26N6O4 — CID 125123626

IUPAC5-[(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
SMILESCc1c(C)[n+]([O-])c([C@H](c2cnn(C)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C23H26N6O4/c1-14-15(2)29(33)20(28(14)12-16-9-7-6-8-10-16)18(17-11-24-25(3)13-17)19-21(30)26(4)23(32)27(5)22(19)31/h6-11,13,18-19H,12H2,1-5H3/t18-/m1/s1
InChIKeyHKOGLFXTEPYQSN-GOSISDBHSA-N
MW450.50 g/mol
LogP1.32
Rot. Bonds5

About 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

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 (PubChem CID 125123626) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID125123626
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name5-[(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
SMILESCc1c(C)[n+]([O-])c([C@H](c2cnn(C)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C23H26N6O4/c1-14-15(2)29(33)20(28(14)12-16-9-7-6-8-10-16)18(17-11-24-25(3)13-17)19-21(30)26(4)23(32)27(5)22(19)31/h6-11,13,18-19H,12H2,1-5H3/t18-/m1/s1
InChIKeyHKOGLFXTEPYQSN-GOSISDBHSA-N
XLogP1.32
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.32
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)[n+]([O-])c([C@H](c2cnn(C)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HKOGLFXTEPYQSN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-14-15(2)29(33)20(28(14)12-16-9-7-6-8-10-16)18(17-11-24-25(3)13-17)19-21(30)26(4)23(32)27(5)22(19)31/h6-11,13,18-19H,12H2,1-5H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125123626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).