ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate

C23H18N4O5 — CID 23480002

IUPACethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O5/c1-2-31-23(28)16-9-5-10-17(13-16)26-21-20(27(29)30)22(25-14-24-21)32-19-12-6-8-15-7-3-4-11-18(15)19/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyQJAGOPXDGAAFPL-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.25
Rot. Bonds7

About ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate

ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate (PubChem CID 23480002) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
PubChem CID23480002
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Nameethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O5/c1-2-31-23(28)16-9-5-10-17(13-16)26-21-20(27(29)30)22(25-14-24-21)32-19-12-6-8-15-7-3-4-11-18(15)19/h3-14H,2H2,1H3,(H,24,25,26)
InChIKeyQJAGOPXDGAAFPL-UHFFFAOYSA-N
XLogP5.25
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate (CID 23480002) is ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate?
The InChIKey is QJAGOPXDGAAFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-2-31-23(28)16-9-5-10-17(13-16)26-21-20(27(29)30)22(25-14-24-21)32-19-12-6-8-15-7-3-4-11-18(15)19/h3-14H,2H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate?
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate has a molecular weight of 430.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 23480002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).