5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C16H16N4O4 — CID 3458381

IUPAC5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N4O4/c1-17-11-6-5-9(8-12(11)18(2)15(17)23)7-10-13(21)19(3)16(24)20(4)14(10)22/h5-8H,1-4H3
InChIKeyFJXFTYUFSZHGDY-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.31
Rot. Bonds1

About 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3458381) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3458381
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N4O4/c1-17-11-6-5-9(8-12(11)18(2)15(17)23)7-10-13(21)19(3)16(24)20(4)14(10)22/h5-8H,1-4H3
InChIKeyFJXFTYUFSZHGDY-UHFFFAOYSA-N
XLogP0.31
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 172525595
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7179323
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126236781
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341899
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5236833
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383010
1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
CID 74041276
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491963
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one
CID 3244944

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3458381) is 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FJXFTYUFSZHGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-17-11-6-5-9(8-12(11)18(2)15(17)23)7-10-13(21)19(3)16(24)20(4)14(10)22/h5-8H,1-4H3.
What are the key properties of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 328.33 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3458381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).