copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile

C41H44CuN16O10 — CID 135985772

IUPACcopper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESC=Nc1c(C#N)cnn1-c1ccccn1.COC(=O)Cn1c(O)c(N)c(=O)n(C(C)(C)C)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CC(=O)OC)c(=O)n(C(C)(C)C)c1=O.[Cu]
InChIInChI=1S/C20H20N8O5.C11H17N3O5.C10H7N5.Cu/c1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-5)24-25-16-12(21-4)10-23-28(16)13-8-6-7-9-22-13;1-11(2,3)14-9(17)7(12)8(16)13(10(14)18)5-6(15)19-4;1-12-10-8(6-11)7-14-15(10)9-4-2-3-5-13-9;/h6-10,30H,11H2,1-3,5H3;16H,5,12H2,1-4H3;2-5,7H,1H2;/b25-24+;;;
InChIKeyVCYJDRKZCHSXFR-ASYOLLPPSA-N
MW984.45 g/mol
LogP2.88
Rot. Bonds9

About copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile

copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 135985772) has the molecular formula C41H44CuN16O10 and a molecular weight of 984.45 g/mol. Its IUPAC name is copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Namecopper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID135985772
Molecular FormulaC41H44CuN16O10
Molecular Weight984.45 g/mol
Exact Mass983.27
IUPAC Namecopper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESC=Nc1c(C#N)cnn1-c1ccccn1.COC(=O)Cn1c(O)c(N)c(=O)n(C(C)(C)C)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CC(=O)OC)c(=O)n(C(C)(C)C)c1=O.[Cu]
InChIInChI=1S/C20H20N8O5.C11H17N3O5.C10H7N5.Cu/c1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-5)24-25-16-12(21-4)10-23-28(16)13-8-6-7-9-22-13;1-11(2,3)14-9(17)7(12)8(16)13(10(14)18)5-6(15)19-4;1-12-10-8(6-11)7-14-15(10)9-4-2-3-5-13-9;/h6-10,30H,11H2,1-3,5H3;16H,5,12H2,1-4H3;2-5,7H,1H2;/b25-24+;;;
InChIKeyVCYJDRKZCHSXFR-ASYOLLPPSA-N
XLogP2.88
TPSA333.73 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 135985772) is copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile is C=Nc1c(C#N)cnn1-c1ccccn1.COC(=O)Cn1c(O)c(N)c(=O)n(C(C)(C)C)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(CC(=O)OC)c(=O)n(C(C)(C)C)c1=O.[Cu].
What is the InChIKey of copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is VCYJDRKZCHSXFR-ASYOLLPPSA-N. The full InChI is InChI=1S/C20H20N8O5.C11H17N3O5.C10H7N5.Cu/c1-20(2,3)27-18(31)15(17(30)26(19(27)32)11-14(29)33-5)24-25-16-12(21-4)10-23-28(16)13-8-6-7-9-22-13;1-11(2,3)14-9(17)7(12)8(16)13(10(14)18)5-6(15)19-4;1-12-10-8(6-11)7-14-15(10)9-4-2-3-5-13-9;/h6-10,30H,11H2,1-3,5H3;16H,5,12H2,1-4H3;2-5,7H,1H2;/b25-24+;;;.
What are the key properties of copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile?
copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 984.45 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methyl 2-(5-amino-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-1-yl)acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 135985772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).