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

C15H12N4O4S — CID 126153916

IUPAC5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)n1
InChIInChI=1S/C15H12N4O4S/c1-7-5-8(2)17-15(16-7)24-11-4-3-9(23-11)6-10-12(20)18-14(22)19-13(10)21/h3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKeyYXZHNPSVLZCZJW-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.59
Rot. Bonds3

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

5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126153916) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126153916
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C)nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)n1
InChIInChI=1S/C15H12N4O4S/c1-7-5-8(2)17-15(16-7)24-11-4-3-9(23-11)6-10-12(20)18-14(22)19-13(10)21/h3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKeyYXZHNPSVLZCZJW-UHFFFAOYSA-N
XLogP1.59
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 10237093
5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254802
5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylfuran-2-carbaldehyde
CID 65041485
2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 21234037
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 92963130
5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254801
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide
CID 1021385
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240045
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126153916) is 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)n1.
What is the InChIKey of 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YXZHNPSVLZCZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-7-5-8(2)17-15(16-7)24-11-4-3-9(23-11)6-10-12(20)18-14(22)19-13(10)21/h3-6H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 344.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126153916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).