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

C18H19N4O6- — CID 54457510

IUPAC5-[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
SMILESCC(C=Cc1c([O-])n(C)c(=O)n(C)c1=O)=CC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H20N4O6/c1-10(6-8-11-13(23)19(2)17(27)20(3)14(11)24)7-9-12-15(25)21(4)18(28)22(5)16(12)26/h6-9,23H,1-5H3/p-1
InChIKeyWZGOCAKIFWJOGI-UHFFFAOYSA-M
MW387.37 g/mol
LogP-0.91
Rot. Bonds3

About 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

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 (PubChem CID 54457510) has the molecular formula C18H19N4O6- and a molecular weight of 387.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID54457510
Molecular FormulaC18H19N4O6-
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name5-[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
SMILESCC(C=Cc1c([O-])n(C)c(=O)n(C)c1=O)=CC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H20N4O6/c1-10(6-8-11-13(23)19(2)17(27)20(3)14(11)24)7-9-12-15(25)21(4)18(28)22(5)16(12)26/h6-9,23H,1-5H3/p-1
InChIKeyWZGOCAKIFWJOGI-UHFFFAOYSA-M
XLogP-0.91
TPSA124.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-0.91
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 58825576
(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione
CID 22942765
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
3-[4-[(1E,3E)-5-[1,2-bis(3-carbamoylphenyl)-3,5-dioxopyrazolidin-4-ylidene]-3-methylpenta-1,3-dienyl]-2-(3-carbamoylphenyl)-5-hydroxy-3-oxopyrazol-1-yl]benzamide
CID 59888200
potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate
CID 59171455
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
5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59696127
5-[(E)-3-(diethylamino)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 6392556
sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
CID 23553976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C=Cc1c([O-])n(C)c(=O)n(C)c1=O)=CC=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is WZGOCAKIFWJOGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N4O6/c1-10(6-8-11-13(23)19(2)17(27)20(3)14(11)24)7-9-12-15(25)21(4)18(28)22(5)16(12)26/h6-9,23H,1-5H3/p-1.
What are the key properties of 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?
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 has a molecular weight of 387.37 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54457510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).