dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C20H16N4O7 — CID 23486393

IUPACdimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H16N4O7/c1-29-19(25)12-8-13(20(26)30-2)10-14(9-12)23-17-16(24(27)28)18(22-11-21-17)31-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23)
InChIKeyISMNPQYDEOSBCA-UHFFFAOYSA-N
MW424.37 g/mol
LogP3.49
Rot. Bonds7

About dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 23486393) has the molecular formula C20H16N4O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID23486393
Molecular FormulaC20H16N4O7
Molecular Weight424.37 g/mol
Exact Mass424.10
IUPAC Namedimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H16N4O7/c1-29-19(25)12-8-13(20(26)30-2)10-14(9-12)23-17-16(24(27)28)18(22-11-21-17)31-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23)
InChIKeyISMNPQYDEOSBCA-UHFFFAOYSA-N
XLogP3.49
TPSA142.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.49
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'}

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Related Compounds

dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 23486393) is dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Oc3ccccc3)c2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is ISMNPQYDEOSBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7/c1-29-19(25)12-8-13(20(26)30-2)10-14(9-12)23-17-16(24(27)28)18(22-11-21-17)31-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 424.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).