ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C20H19N5O5 — CID 22533444

IUPACethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c1-3-30-20(26)13-5-4-6-15(11-13)24-19-17(25(27)28)18(21-12-22-19)23-14-7-9-16(29-2)10-8-14/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyHFEIQLNJEOHUEF-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.06
Rot. Bonds8

About ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533444) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533444
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Nameethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O5/c1-3-30-20(26)13-5-4-6-15(11-13)24-19-17(25(27)28)18(21-12-22-19)23-14-7-9-16(29-2)10-8-14/h4-12H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyHFEIQLNJEOHUEF-UHFFFAOYSA-N
XLogP4.06
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.06
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

ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533444) is ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is HFEIQLNJEOHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-3-30-20(26)13-5-4-6-15(11-13)24-19-17(25(27)28)18(21-12-22-19)23-14-7-9-16(29-2)10-8-14/h4-12H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 409.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).