4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)

C19H21N5NiO5+2 — CID 159066696

IUPAC4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)c2C1=O.[Ni+2]
InChIInChI=1S/C19H21N5O5.Ni/c1-5-10(6-2)24-15(25)11-8-7-9-12(13(11)16(24)26)20-21-14-17(27)22(3)19(29)23(4)18(14)28;/h7-10,27H,5-6H2,1-4H3;/q;+2/b21-20+;
InChIKeyJZDJWTWDZUVNAV-ANVLNOONSA-N
MW458.10 g/mol
LogP1.99
Rot. Bonds5

About 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)

4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+) (PubChem CID 159066696) has the molecular formula C19H21N5NiO5+2 and a molecular weight of 458.10 g/mol. Its IUPAC name is 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+).

Molecular Properties

Compound Name4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
PubChem CID159066696
Molecular FormulaC19H21N5NiO5+2
Molecular Weight458.10 g/mol
Exact Mass457.09
IUPAC Name4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)c2C1=O.[Ni+2]
InChIInChI=1S/C19H21N5O5.Ni/c1-5-10(6-2)24-15(25)11-8-7-9-12(13(11)16(24)26)20-21-14-17(27)22(3)19(29)23(4)18(14)28;/h7-10,27H,5-6H2,1-4H3;/q;+2/b21-20+;
InChIKeyJZDJWTWDZUVNAV-ANVLNOONSA-N
XLogP1.99
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.10
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;nickel(2+)
CID 158320818
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 158320819
4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507947
4-[[1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione;ethane
CID 143507747
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507778
copper 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-methylbenzo[e]isoindole-1,3-dione
CID 158751448
6-hydroxy-1,3-dimethyl-5-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)diazenyl]pyrimidine-2,4-dione
CID 135767021
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione
CID 143507895
2-hydroxy-1-methyl-5-[[2-(2-methylpropyl)-1,3-dioxoisoindol-4-yl]diazenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile;nickel(2+)
CID 158113360
4-amino-2-pentan-3-ylisoindole-1,3-dione;4-[(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
CID 159732514

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)?
The IUPAC name of 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+) (CID 159066696) is 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+).
What is the SMILES notation for 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)?
The canonical SMILES for 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+) is CCC(CC)N1C(=O)c2cccc(/N=N/c3c(O)n(C)c(=O)n(C)c3=O)c2C1=O.[Ni+2].
What is the InChIKey of 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)?
The InChIKey is JZDJWTWDZUVNAV-ANVLNOONSA-N. The full InChI is InChI=1S/C19H21N5O5.Ni/c1-5-10(6-2)24-15(25)11-8-7-9-12(13(11)16(24)26)20-21-14-17(27)22(3)19(29)23(4)18(14)28;/h7-10,27H,5-6H2,1-4H3;/q;+2/b21-20+;.
What are the key properties of 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)?
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+) has a molecular weight of 458.10 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+) is sourced from PubChem (CID 159066696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).