methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate

C21H29N5O7 — CID 3836943

IUPACmethyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(NCCCCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N5O7/c1-3-32-18(28)10-12-25(14-16-8-7-13-33-16)21-19(26(29)30)20(23-15-24-21)22-11-6-4-5-9-17(27)31-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,22,23,24)
InChIKeyWJXBEFDJHINHDV-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.08
Rot. Bonds15

About methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate

methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate (PubChem CID 3836943) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
PubChem CID3836943
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Namemethyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate
SMILESCCOC(=O)CCN(Cc1ccco1)c1ncnc(NCCCCCC(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N5O7/c1-3-32-18(28)10-12-25(14-16-8-7-13-33-16)21-19(26(29)30)20(23-15-24-21)22-11-6-4-5-9-17(27)31-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,22,23,24)
InChIKeyWJXBEFDJHINHDV-UHFFFAOYSA-N
XLogP3.08
TPSA149.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate 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-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
CID 4987808
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-(methoxymethyl)-2-oxochromen-7-yl]oxy-5-nitropyrimidin-4-yl]amino]propanoate
CID 3667802
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
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate (CID 3836943) is methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate is CCOC(=O)CCN(Cc1ccco1)c1ncnc(NCCCCCC(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate?
The InChIKey is WJXBEFDJHINHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7/c1-3-32-18(28)10-12-25(14-16-8-7-13-33-16)21-19(26(29)30)20(23-15-24-21)22-11-6-4-5-9-17(27)31-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate?
methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate has a molecular weight of 463.49 g/mol, XLogP of 3.08, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(3-ethoxy-3-oxopropyl)-(furan-2-ylmethyl)amino]-5-nitropyrimidin-4-yl]amino]hexanoate is sourced from PubChem (CID 3836943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).