ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate

C24H25N5O6 — CID 22533891

IUPACethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O6/c1-4-34-24(31)18-7-5-6-8-19(18)28-22-20(29(32)33)21(25-14-26-22)27-17-11-9-16(10-12-17)23(30)35-13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyAKECFRUACOLFND-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.86
Rot. Bonds10

About ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533891) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533891
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Nameethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O6/c1-4-34-24(31)18-7-5-6-8-19(18)28-22-20(29(32)33)21(25-14-26-22)27-17-11-9-16(10-12-17)23(30)35-13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyAKECFRUACOLFND-UHFFFAOYSA-N
XLogP4.86
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
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

ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533891) is ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is AKECFRUACOLFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-4-34-24(31)18-7-5-6-8-19(18)28-22-20(29(32)33)21(25-14-26-22)27-17-11-9-16(10-12-17)23(30)35-13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 479.49 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).