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

C17H20N4O5 — CID 126418925

IUPAC5-[(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
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccco2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C
InChIInChI=1S/C17H20N4O5/c1-9-10(2)21(25)14(18(9)3)12(11-7-6-8-26-11)13-15(22)19(4)17(24)20(5)16(13)23/h6-8,12-13H,1-5H3/t12-/m0/s1
InChIKeyLNCOSQLCRDCUKY-LBPRGKRZSA-N
MW360.37 g/mol
LogP0.67
Rot. Bonds3

About 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

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 (PubChem CID 126418925) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID126418925
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name5-[(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
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccco2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C
InChIInChI=1S/C17H20N4O5/c1-9-10(2)21(25)14(18(9)3)12(11-7-6-8-26-11)13-15(22)19(4)17(24)20(5)16(13)23/h6-8,12-13H,1-5H3/t12-/m0/s1
InChIKeyLNCOSQLCRDCUKY-LBPRGKRZSA-N
XLogP0.67
TPSA102.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)[n+]([O-])c([C@@H](c2ccco2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C.
What is the InChIKey of 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?
The InChIKey is LNCOSQLCRDCUKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-9-10(2)21(25)14(18(9)3)12(11-7-6-8-26-11)13-15(22)19(4)17(24)20(5)16(13)23/h6-8,12-13H,1-5H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 360.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).