ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

C21H18FN5O6 — CID 3500188

IUPACethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C#N)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H18FN5O6/c1-2-31-18(28)7-8-26(12-16-4-3-9-32-16)20-19(27(29)30)21(25-13-24-20)33-15-6-5-14(11-23)17(22)10-15/h3-6,9-10,13H,2,7-8,12H2,1H3
InChIKeyWLZBSGGOMSLLGB-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.74
Rot. Bonds10

About ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3500188) has the molecular formula C21H18FN5O6 and a molecular weight of 455.40 g/mol. Its IUPAC name is ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
PubChem CID3500188
Molecular FormulaC21H18FN5O6
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Nameethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C#N)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H18FN5O6/c1-2-31-18(28)7-8-26(12-16-4-3-9-32-16)20-19(27(29)30)21(25-13-24-20)33-15-6-5-14(11-23)17(22)10-15/h3-6,9-10,13H,2,7-8,12H2,1H3
InChIKeyWLZBSGGOMSLLGB-UHFFFAOYSA-N
XLogP3.74
TPSA144.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3851397
ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate
CID 3559109
ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
CID 3667802
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
CID 4987808
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-phenoxyethylamino)pyrimidin-4-yl]amino]propanoate
CID 3803744
methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
CID 3836943
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]propanoate
CID 3740893
ethyl 3-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
CID 74228819
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81442388
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493217

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (CID 3500188) is ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C#N)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is WLZBSGGOMSLLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O6/c1-2-31-18(28)7-8-26(12-16-4-3-9-32-16)20-19(27(29)30)21(25-13-24-20)33-15-6-5-14(11-23)17(22)10-15/h3-6,9-10,13H,2,7-8,12H2,1H3.
What are the key properties of ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 455.40 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3500188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).