5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione

C26H26N4O5 — CID 126802759

IUPAC5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(C=C2CC(c3ccccc3)CC(=Cc3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C26H26N4O5/c1-27-14-20(23(32)29(3)25(27)34)12-18-10-17(16-8-6-5-7-9-16)11-19(22(18)31)13-21-15-28(2)26(35)30(4)24(21)33/h5-9,12-15,17H,10-11H2,1-4H3
InChIKeyDXXZFTUOHIPYRP-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.10
Rot. Bonds3

About 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 126802759) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID126802759
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(C=C2CC(c3ccccc3)CC(=Cc3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C26H26N4O5/c1-27-14-20(23(32)29(3)25(27)34)12-18-10-17(16-8-6-5-7-9-16)11-19(22(18)31)13-21-15-28(2)26(35)30(4)24(21)33/h5-9,12-15,17H,10-11H2,1-4H3
InChIKeyDXXZFTUOHIPYRP-UHFFFAOYSA-N
XLogP1.10
TPSA105.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 126802759) is 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(C=C2CC(c3ccccc3)CC(=Cc3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O.
What is the InChIKey of 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DXXZFTUOHIPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-27-14-20(23(32)29(3)25(27)34)12-18-10-17(16-8-6-5-7-9-16)11-19(22(18)31)13-21-15-28(2)26(35)30(4)24(21)33/h5-9,12-15,17H,10-11H2,1-4H3.
What are the key properties of 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 474.52 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylidene]-2-oxo-5-phenylcyclohexylidene]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 126802759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).