ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

C23H24N6O4 — CID 23490593

IUPACethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-2-33-23(30)18-10-6-7-11-19(18)26-21-20(29(31)32)22(25-16-24-21)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3,(H,24,25,26)
InChIKeyVOMDVFWALFVRHO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 23490593) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID23490593
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Nameethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O4/c1-2-33-23(30)18-10-6-7-11-19(18)26-21-20(29(31)32)22(25-16-24-21)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3,(H,24,25,26)
InChIKeyVOMDVFWALFVRHO-UHFFFAOYSA-N
XLogP3.63
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484152
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 23490593) is ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VOMDVFWALFVRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-2-33-23(30)18-10-6-7-11-19(18)26-21-20(29(31)32)22(25-16-24-21)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3,(H,24,25,26).
What are the key properties of ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23490593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).