ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate

C17H19N5O5 — CID 4987808

IUPACethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
SMILESC#CCNc1ncnc(N(CCC(=O)OCC)Cc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O5/c1-3-8-18-16-15(22(24)25)17(20-12-19-16)21(9-7-14(23)26-4-2)11-13-6-5-10-27-13/h1,5-6,10,12H,4,7-9,11H2,2H3,(H,18,19,20)
InChIKeyIRSBYXXFAFZWPN-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.98
Rot. Bonds10

About ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate

ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 4987808) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID4987808
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Nameethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
SMILESC#CCNc1ncnc(N(CCC(=O)OCC)Cc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O5/c1-3-8-18-16-15(22(24)25)17(20-12-19-16)21(9-7-14(23)26-4-2)11-13-6-5-10-27-13/h1,5-6,10,12H,4,7-9,11H2,2H3,(H,18,19,20)
InChIKeyIRSBYXXFAFZWPN-UHFFFAOYSA-N
XLogP1.98
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3838017
ethyl 3-[[6-(2-chloro-4-methylphenoxy)-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3851397
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
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
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
4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112725379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate (CID 4987808) is ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate is C#CCNc1ncnc(N(CCC(=O)OCC)Cc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is IRSBYXXFAFZWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-3-8-18-16-15(22(24)25)17(20-12-19-16)21(9-7-14(23)26-4-2)11-13-6-5-10-27-13/h1,5-6,10,12H,4,7-9,11H2,2H3,(H,18,19,20).
What are the key properties of ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 373.37 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 4987808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).