ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate

C25H21N7O4 — CID 22529138

IUPACethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H21N7O4/c1-2-36-25(33)20-10-6-7-11-21(20)29-24-22(32(34)35)23(26-16-27-24)28-17-12-14-19(15-13-17)31-30-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H2,26,27,28,29)/b31-30+
InChIKeyCTWRQPVXXOVBGK-NVQSTNCTSA-N
MW483.49 g/mol
LogP6.46
Rot. Bonds9

About ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22529138) has the molecular formula C25H21N7O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22529138
Molecular FormulaC25H21N7O4
Molecular Weight483.49 g/mol
Exact Mass483.17
IUPAC Nameethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H21N7O4/c1-2-36-25(33)20-10-6-7-11-21(20)29-24-22(32(34)35)23(26-16-27-24)28-17-12-14-19(15-13-17)31-30-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H2,26,27,28,29)/b31-30+
InChIKeyCTWRQPVXXOVBGK-NVQSTNCTSA-N
XLogP6.46
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate (CID 22529138) is ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CTWRQPVXXOVBGK-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H21N7O4/c1-2-36-25(33)20-10-6-7-11-21(20)29-24-22(32(34)35)23(26-16-27-24)28-17-12-14-19(15-13-17)31-30-18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H2,26,27,28,29)/b31-30+.
What are the key properties of ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 483.49 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22529138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).