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

C18H21N5O4 — CID 126419096

IUPAC1,3-dimethyl-5-[(R)-pyridin-4-yl-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccncc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C
InChIInChI=1S/C18H21N5O4/c1-10-11(2)23(27)15(20(10)3)13(12-6-8-19-9-7-12)14-16(24)21(4)18(26)22(5)17(14)25/h6-9,13-14H,1-5H3/t13-/m0/s1
InChIKeyYPTVSNPSGWUFGR-ZDUSSCGKSA-N
MW371.40 g/mol
LogP0.47
Rot. Bonds3

About 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

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 (PubChem CID 126419096) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-dimethyl-5-[(R)-pyridin-4-yl-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID126419096
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1,3-dimethyl-5-[(R)-pyridin-4-yl-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c([C@@H](c2ccncc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C
InChIInChI=1S/C18H21N5O4/c1-10-11(2)23(27)15(20(10)3)13(12-6-8-19-9-7-12)14-16(24)21(4)18(26)22(5)17(14)25/h6-9,13-14H,1-5H3/t13-/m0/s1
InChIKeyYPTVSNPSGWUFGR-ZDUSSCGKSA-N
XLogP0.47
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.47
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 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)[n+]([O-])c([C@@H](c2ccncc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C.
What is the InChIKey of 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?
The InChIKey is YPTVSNPSGWUFGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-10-11(2)23(27)15(20(10)3)13(12-6-8-19-9-7-12)14-16(24)21(4)18(26)22(5)17(14)25/h6-9,13-14H,1-5H3/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 371.40 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126419096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).