8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C21H27N5O4 — CID 175097502

IUPAC8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCOCCOc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cn1
InChIInChI=1S/C21H27N5O4/c1-5-25-19-18(20(27)26(6-2)21(25)28)24(4)16(23-19)10-8-15-9-11-17(22-14-15)30-13-12-29-7-3/h8-11,14H,5-7,12-13H2,1-4H3/b10-8+
InChIKeyALDVGVZLBCEKRP-CSKARUKUSA-N
MW413.48 g/mol
LogP1.92
Rot. Bonds9

About 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 175097502) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID175097502
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCOCCOc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cn1
InChIInChI=1S/C21H27N5O4/c1-5-25-19-18(20(27)26(6-2)21(25)28)24(4)16(23-19)10-8-15-9-11-17(22-14-15)30-13-12-29-7-3/h8-11,14H,5-7,12-13H2,1-4H3/b10-8+
InChIKeyALDVGVZLBCEKRP-CSKARUKUSA-N
XLogP1.92
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-7-methyl-8-[2-[6-(2-propan-2-yloxyethoxy)-3-pyridinyl]ethenyl]purine-2,6-dione
CID 175350880
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
8-[2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074188
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione
CID 154943132
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 175097502) is 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCOCCOc1ccc(/C=C/c2nc3c(c(=O)n(CC)c(=O)n3CC)n2C)cn1.
What is the InChIKey of 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is ALDVGVZLBCEKRP-CSKARUKUSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-5-25-19-18(20(27)26(6-2)21(25)28)24(4)16(23-19)10-8-15-9-11-17(22-14-15)30-13-12-29-7-3/h8-11,14H,5-7,12-13H2,1-4H3/b10-8+.
What are the key properties of 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 413.48 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[6-(2-ethoxyethoxy)-3-pyridinyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 175097502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).