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

C16H19N5O5 — CID 22528930

IUPACethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O5/c1-3-26-16(22)11-4-6-12(7-5-11)20-15-13(21(23)24)14(18-10-19-15)17-8-9-25-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyZRUIURJGHBJUPW-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.36
Rot. Bonds9

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

ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528930) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22528930
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Nameethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O5/c1-3-26-16(22)11-4-6-12(7-5-11)20-15-13(21(23)24)14(18-10-19-15)17-8-9-25-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyZRUIURJGHBJUPW-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'}

Analyze ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494488
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528930) is ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(NCCOC)c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is ZRUIURJGHBJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-3-26-16(22)11-4-6-12(7-5-11)20-15-13(21(23)24)14(18-10-19-15)17-8-9-25-2/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 4-[[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 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).