1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C9H14N4O3 — CID 73334139

IUPAC1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCN/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H14N4O3/c1-5(11-10-2)6-7(14)12(3)9(16)13(4)8(6)15/h6,10H,1-4H3/b11-5+
InChIKeyVFBOGZBMWBKVPD-VZUCSPMQSA-N
MW226.24 g/mol
LogP-0.75
Rot. Bonds2

About 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 73334139) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID73334139
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCN/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C9H14N4O3/c1-5(11-10-2)6-7(14)12(3)9(16)13(4)8(6)15/h6,10H,1-4H3/b11-5+
InChIKeyVFBOGZBMWBKVPD-VZUCSPMQSA-N
XLogP-0.75
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 73334139) is 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CN/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VFBOGZBMWBKVPD-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5(11-10-2)6-7(14)12(3)9(16)13(4)8(6)15/h6,10H,1-4H3/b11-5+.
What are the key properties of 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 226.24 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 73334139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).