ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C16H19N5O5 — CID 22534844

IUPACethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O5/c1-3-26-16(22)11-5-4-6-12(9-11)20-15-13(21(23)24)14(18-10-19-15)17-7-8-25-2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyXCGIAMQHXOWYFL-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.36
Rot. Bonds9

About ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22534844) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22534844
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Nameethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O5/c1-3-26-16(22)11-5-4-6-12(9-11)20-15-13(21(23)24)14(18-10-19-15)17-7-8-25-2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyXCGIAMQHXOWYFL-UHFFFAOYSA-N
XLogP2.36
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
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
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22534844) is ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is XCGIAMQHXOWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-3-26-16(22)11-5-4-6-12(9-11)20-15-13(21(23)24)14(18-10-19-15)17-7-8-25-2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 361.36 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22534844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).