ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate

C25H20N4O4 — CID 12025852

IUPACethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccccc3)c([N+](=O)[O-])c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H20N4O4/c1-2-33-24(30)19-13-15-20(16-14-19)26-25-27-21(17-9-5-3-6-10-17)23(29(31)32)22(28-25)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,26,27,28)
InChIKeyANHFFMKEKGAPQI-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.64
Rot. Bonds7

About ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate

ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate (PubChem CID 12025852) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
PubChem CID12025852
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Nameethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(-c3ccccc3)c([N+](=O)[O-])c(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H20N4O4/c1-2-33-24(30)19-13-15-20(16-14-19)26-25-27-21(17-9-5-3-6-10-17)23(29(31)32)22(28-25)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,26,27,28)
InChIKeyANHFFMKEKGAPQI-UHFFFAOYSA-N
XLogP5.64
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]benzoate
CID 112961606
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate (CID 12025852) is ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(-c3ccccc3)c([N+](=O)[O-])c(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate?
The InChIKey is ANHFFMKEKGAPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-2-33-24(30)19-13-15-20(16-14-19)26-25-27-21(17-9-5-3-6-10-17)23(29(31)32)22(28-25)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate?
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate has a molecular weight of 440.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 12025852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).