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

C25H26N4O5 — CID 125124282

IUPAC5-[(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
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H26N4O5/c1-15-16(2)29(34)22(28(15)14-17-8-6-5-7-9-17)20(18-10-12-19(30)13-11-18)21-23(31)26(3)25(33)27(4)24(21)32/h5-13,20-21,30H,14H2,1-4H3/t20-/m0/s1
InChIKeyZJKKJHHJPKBLCP-FQEVSTJZSA-N
MW462.51 g/mol
LogP2.29
Rot. Bonds5

About 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

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 (PubChem CID 125124282) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID125124282
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name5-[(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
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H26N4O5/c1-15-16(2)29(34)22(28(15)14-17-8-6-5-7-9-17)20(18-10-12-19(30)13-11-18)21-23(31)26(3)25(33)27(4)24(21)32/h5-13,20-21,30H,14H2,1-4H3/t20-/m0/s1
InChIKeyZJKKJHHJPKBLCP-FQEVSTJZSA-N
XLogP2.29
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZJKKJHHJPKBLCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-15-16(2)29(34)22(28(15)14-17-8-6-5-7-9-17)20(18-10-12-19(30)13-11-18)21-23(31)26(3)25(33)27(4)24(21)32/h5-13,20-21,30H,14H2,1-4H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125124282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).