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

C22H18N6O4 — CID 22537681

IUPACethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N6O4/c1-2-32-22(29)15-7-3-4-9-18(15)27-21-19(28(30)31)20(24-13-25-21)26-17-11-5-10-16-14(17)8-6-12-23-16/h3-13H,2H2,1H3,(H2,24,25,26,27)
InChIKeyZFLXEWCAMNZBSU-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.60
Rot. Bonds7

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

ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22537681) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID22537681
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Nameethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N6O4/c1-2-32-22(29)15-7-3-4-9-18(15)27-21-19(28(30)31)20(24-13-25-21)26-17-11-5-10-16-14(17)8-6-12-23-16/h3-13H,2H2,1H3,(H2,24,25,26,27)
InChIKeyZFLXEWCAMNZBSU-UHFFFAOYSA-N
XLogP4.60
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
ethyl 2-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoate
CID 56689510
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate (CID 22537681) is ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZFLXEWCAMNZBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-2-32-22(29)15-7-3-4-9-18(15)27-21-19(28(30)31)20(24-13-25-21)26-17-11-5-10-16-14(17)8-6-12-23-16/h3-13H,2H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 430.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22537681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).