ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

C25H29N5O7 — CID 3838017

IUPACethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(N(CC(=O)OCC)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H29N5O7/c1-3-35-21(31)12-13-28(16-20-11-8-14-37-20)24-23(30(33)34)25(27-18-26-24)29(17-22(32)36-4-2)15-19-9-6-5-7-10-19/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3
InChIKeyRAENSMKWZHTSJQ-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.51
Rot. Bonds14

About ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3838017) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
PubChem CID3838017
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Nameethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(N(CC(=O)OCC)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H29N5O7/c1-3-35-21(31)12-13-28(16-20-11-8-14-37-20)24-23(30(33)34)25(27-18-26-24)29(17-22(32)36-4-2)15-19-9-6-5-7-10-19/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3
InChIKeyRAENSMKWZHTSJQ-UHFFFAOYSA-N
XLogP3.51
TPSA141.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate with MolForge

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Related Compounds

ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-phenoxyethylamino)pyrimidin-4-yl]amino]propanoate
CID 3803744
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]propanoate
CID 3740893
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
CID 4987808
ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3851397
methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
CID 3836943
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-[furan-2-ylmethyl-[6-[4-(1H-indol-4-yl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate
CID 74228819
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
ethyl 3-[furan-2-ylmethyl-[6-[4-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
CID 3667802
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate (CID 3838017) is ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(N(CC(=O)OCC)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is RAENSMKWZHTSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-3-35-21(31)12-13-28(16-20-11-8-14-37-20)24-23(30(33)34)25(27-18-26-24)29(17-22(32)36-4-2)15-19-9-6-5-7-10-19/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3.
What are the key properties of ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 511.54 g/mol, XLogP of 3.51, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3838017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).