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

C21H21ClN4O6 — CID 3851397

IUPACethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O6/c1-3-30-18(27)8-9-25(12-15-5-4-10-31-15)20-19(26(28)29)21(24-13-23-20)32-17-7-6-14(2)11-16(17)22/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyZKDFEALJZNJZRS-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.69
Rot. Bonds10

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

ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3851397) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
PubChem CID3851397
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Nameethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O6/c1-3-30-18(27)8-9-25(12-15-5-4-10-31-15)20-19(26(28)29)21(24-13-23-20)32-17-7-6-14(2)11-16(17)22/h4-7,10-11,13H,3,8-9,12H2,1-2H3
InChIKeyZKDFEALJZNJZRS-UHFFFAOYSA-N
XLogP4.69
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[6-(4-cyano-3-fluorophenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3500188
ethyl 3-[furan-2-ylmethyl-[6-(4-imidazol-1-ylphenoxy)-5-nitropyrimidin-4-yl]amino]propanoate
CID 3559109
ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3838017
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
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
4-chloro-6-(2-chloro-5-methylphenoxy)-5-nitropyrimidine
CID 62101505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (CID 3851397) is ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(Oc2ccc(C)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is ZKDFEALJZNJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c1-3-30-18(27)8-9-25(12-15-5-4-10-31-15)20-19(26(28)29)21(24-13-23-20)32-17-7-6-14(2)11-16(17)22/h4-7,10-11,13H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 460.87 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3851397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).