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

C22H20N4O7 — CID 23486436

IUPACdimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCc1ccc(Oc2ncnc(Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O7/c1-4-13-5-7-17(8-6-13)33-20-18(26(29)30)19(23-12-24-20)25-16-10-14(21(27)31-2)9-15(11-16)22(28)32-3/h5-12H,4H2,1-3H3,(H,23,24,25)
InChIKeyYSZWHQHHQUGNQV-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.06
Rot. Bonds8

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

dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23486436) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID23486436
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Namedimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCc1ccc(Oc2ncnc(Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O7/c1-4-13-5-7-17(8-6-13)33-20-18(26(29)30)19(23-12-24-20)25-16-10-14(21(27)31-2)9-15(11-16)22(28)32-3/h5-12H,4H2,1-3H3,(H,23,24,25)
InChIKeyYSZWHQHHQUGNQV-UHFFFAOYSA-N
XLogP4.06
TPSA142.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.06
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 dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483429
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
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
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 23486436) is dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is CCc1ccc(Oc2ncnc(Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YSZWHQHHQUGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-4-13-5-7-17(8-6-13)33-20-18(26(29)30)19(23-12-24-20)25-16-10-14(21(27)31-2)9-15(11-16)22(28)32-3/h5-12H,4H2,1-3H3,(H,23,24,25).
What are the key properties of dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 452.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).