ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate

C21H20N4O5 — CID 23479316

IUPACethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)cc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-4-29-21(26)16-7-5-6-8-17(16)24-19-18(25(27)28)20(23-12-22-19)30-15-10-13(2)9-14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyOZHCPWPYIRLZLR-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.71
Rot. Bonds7

About ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23479316) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23479316
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)cc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-4-29-21(26)16-7-5-6-8-17(16)24-19-18(25(27)28)20(23-12-22-19)30-15-10-13(2)9-14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24)
InChIKeyOZHCPWPYIRLZLR-UHFFFAOYSA-N
XLogP4.71
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23479316) is ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Oc2cc(C)cc(C)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is OZHCPWPYIRLZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-4-29-21(26)16-7-5-6-8-17(16)24-19-18(25(27)28)20(23-12-22-19)30-15-10-13(2)9-14(3)11-15/h5-12H,4H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 408.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23479316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).