5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C13H13N4O6- — CID 58825576

IUPAC5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCN1C(=O)C(=Cc2c([O-])n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C13H14N4O6/c1-14-8(18)6(9(19)15(2)12(14)22)5-7-10(20)16(3)13(23)17(4)11(7)21/h5,18H,1-4H3/p-1
InChIKeyOWCWAPPILNWJTL-UHFFFAOYSA-M
MW321.27 g/mol
LogP-2.41
Rot. Bonds1

About 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 58825576) has the molecular formula C13H13N4O6- and a molecular weight of 321.27 g/mol. Its IUPAC name is 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID58825576
Molecular FormulaC13H13N4O6-
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC Name5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCN1C(=O)C(=Cc2c([O-])n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O
InChIInChI=1S/C13H14N4O6/c1-14-8(18)6(9(19)15(2)12(14)22)5-7-10(20)16(3)13(23)17(4)11(7)21/h5,18H,1-4H3/p-1
InChIKeyOWCWAPPILNWJTL-UHFFFAOYSA-M
XLogP-2.41
TPSA124.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-3-methylpenta-1,3-dienyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 54457510
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3458381
5-ethylidene-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 20693559
1,3-dimethyl-5-(2-methylpropylidene)-1,3-diazinane-2,4,6-trione
CID 16748543
potassium 1,3,5-trimethyl-2,6-dioxopyrimidin-4-olate
CID 68874576
5-(1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;methylazanium
CID 139175817
1,3-dimethyl-5-[(2-methyl-3-oxo-5-pyrrolidin-1-ylpyridazin-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 101074287
1,3-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5050081
5-diazonio-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 3941557
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
methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate
CID 158775114
6-hydroxy-1,3-dimethyl-5-[(Z)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidine-2,4-dione
CID 101179925

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 58825576) is 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is CN1C(=O)C(=Cc2c([O-])n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is OWCWAPPILNWJTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N4O6/c1-14-8(18)6(9(19)15(2)12(14)22)5-7-10(20)16(3)13(23)17(4)11(7)21/h5,18H,1-4H3/p-1.
What are the key properties of 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 321.27 g/mol, XLogP of -2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 58825576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).