methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

C20H20N6O6 — CID 55753266

IUPACmethyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C20H20N6O6/c1-11-7-12(2)22-20(21-11)25-17(8-13(3)24-25)23-18(27)10-32-16-9-14(19(28)31-4)5-6-15(16)26(29)30/h5-9H,10H2,1-4H3,(H,23,27)
InChIKeyOIBZRRSZKNHWSX-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.30
Rot. Bonds7

About methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (PubChem CID 55753266) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
PubChem CID55753266
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC Namemethyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C20H20N6O6/c1-11-7-12(2)22-20(21-11)25-17(8-13(3)24-25)23-18(27)10-32-16-9-14(19(28)31-4)5-6-15(16)26(29)30/h5-9H,10H2,1-4H3,(H,23,27)
InChIKeyOIBZRRSZKNHWSX-UHFFFAOYSA-N
XLogP2.30
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate with MolForge

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Related Compounds

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
CID 55578352
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880510
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33255183
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]azanium
CID 2335899
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704157
N-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058598
dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2690933
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (CID 55753266) is methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c1.
What is the InChIKey of methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The InChIKey is OIBZRRSZKNHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c1-11-7-12(2)22-20(21-11)25-17(8-13(3)24-25)23-18(27)10-32-16-9-14(19(28)31-4)5-6-15(16)26(29)30/h5-9H,10H2,1-4H3,(H,23,27).
What are the key properties of methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate has a molecular weight of 440.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is sourced from PubChem (CID 55753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).